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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Experimental analysis of thread movement in bolted connections due to vibrations

This is the final report of research project NAS8-39131 #33 sponsored by NASA's George C. Marshall Space Flight Center (MSFC) and carried out by the Civil Engineering Department of Auburn University (Auburn, Alabama) and personnel of MSFC. The objective of this study was to identify the main design parameters contributing to the loosening of bolts due to vibration and to identify their relative importance and degree of contribution to bolt loosening. Vibration testing was conducted on a shaketable with a controlled-random input in the dynamic testing laboratory of the Structural Test Division of MSFC. Test specimens which contained one test bolt were vibrated for a fixed amount of time and a percentage of pre-load loss was measured. Each specimen tested implemented some combination of eleven design parameters as dictated by the design of experiment methodology employed. The eleven design parameters were: bolt size (diameter), lubrication on bolt, hole tolerance, initial pre-load, nut locking device, grip length, thread pitch, lubrication between mating materials, class of fit, joint configuration, and mass of configuration. These parameters were chosen for this experiment because they are believed to be the design parameters having the greatest impact on bolt loosening. Two values of each design parameter were used and each combination of parameters tested was subjected to two different directions of vibration and two different g-levels of vibration. One replication was made for each test to gain some indication of experimental error and repeatability and to give some degree of statistical credibility to the data, resulting in a total of 96 tests being performed. The results of the investigation indicated that nut locking devices, joint configuration, fastener size, and mass of configuration were significant in bolt loosening due to vibration. The results of this test can be utilized to further research the complex problem of bolt loosening due to vibration.

Ramsey, G. ED↗
NASA NTRS1998

Input Shaping to Reduce Solar Array Structural Vibrations

Structural vibrations induced by actuators can be minimized using input shaping. Input shaping is a feedforward method in which actuator commands are convolved with shaping functions to yield a shaped set of commands. These commands are designed to perform the maneuver while minimizing the residual structural vibration. In this report, input shaping is extended to stepper motor actuators. As a demonstration, an input-shaping technique based on pole-zero cancellation was used to modify the Solar Array Drive Assembly (SADA) actuator commands for the Lewis satellite. A series of impulses were calculated as the ideal SADA output for vibration control. These impulses were then discretized for use by the SADA stepper motor actuator and simulated actuator outputs were used to calculate the structural response. The effectiveness of input shaping is limited by the accuracy of the knowledge of the modal frequencies. Assuming perfect knowledge resulted in significant vibration reduction. Errors of 10% in the modal frequencies caused notably higher levels of vibration. Controller robustness was improved by incorporating additional zeros in the shaping function. The additional zeros did not require increased performance from the actuator. Despite the identification errors, the resulting feedforward controller reduced residual vibrations to the level of the exactly modeled input shaper and well below the baseline cases. These results could be easily applied to many other vibration-sensitive applications involving stepper motor actuators.

Doherty, Michael J.↗
NASA NTRS2001

Vibration Sensitivity of a Wide-Temperature Electronically Scanned Pressure Measurement (ESP) Module

A vibration sensitivity test was conducted on a Wide-Temperature ESP module. The test object was Module "M4," a 16-channel, 4 psi unit scheduled for installation in the Arc Sector of NTF. The module was installed on a vibration exciter and loaded to positive then negative full-scale pressures (+/-2.5 psid). Test variables were the following: Vibration frequencies: 20, 55, 75 Hz. Vibration level: 1 g. Vibration axes: X, Y, Z. The pressure response was measured on each channel, first without and then with the vibration turned on, and the difference analyzed by means of the statistical t-test. The results show that the vibration sensitivity does not exceed 0.01% Full Scale Output per g (with the exception of one channel on one axis) to a 95 percent confidence level. This specification, limited by the resolution of the pressure source, lies well below the total uncertainty specification of 0.1 percent Full Scale Output.

Zuckerwar, Allan J.↗
NASA NTRS1996

A Detailed Level Kinetics Model of NO Vibrational Energy Distributions

Several contemporary problems have pointed to the desirability of a detailed level kinetics approach to modeling the distribution of vibrational energy in NO. Such a model is necessary when vibrational redistribution reactions are insufficient to maintain a Boltzmann distribution over the vibrational energy states. Recent calculations of the rate constant for the first reaction of the Zeldovich mechanism (N2 + O (goes to) NO + N) have suggested that the product NO is formed in high vibrational states. In shock layer flowfields, the product NO molecules may experience an insufficient number of collisions to establish a Boltzmann distribution over vibrational states, thus necessitating a level kinetics model. In other flows, such as expansions of high temperature air, fast, near-resonance vibrational energy exchanges with N2 and O2 may also require a level specific model for NO because of the relative rates of vibrational exchange and redistribution. The proposed report will integrate computational and experimental components to construct such a model for the NO molecule.

Sharma, Surendra P.↗
NASA NTRS2003

Understanding Vibration Spectra of Planetary Gear Systems for Fault Detection

An understanding of the vibration spectra is very useful for any gear fault detection scheme based upon vibration measurements. The vibration measured from planetary gears is complicated. Sternfeld noted the presence of sidebands about the gear mesh harmonics spaced at the planet passage frequency in spectra measured near the ring gear of a CH-47 helicopter. McFadden proposes a simple model of the vibration transmission that predicts high spectral amplitudes at multiples of the planet passage frequency, for planetary gears with evenly spaced planets. This model correctly predicts no strong signal at the meshing frequency when the number of teeth on the ring gear is not an integer multiple of the number of planets. This paper will describe a model for planetary gear vibration spectra developed from the ideas started in reference. This model predicts vibration to occur only at frequencies that are multiples of the planet repetition passage frequency and clustered around gear mesh harmonics. Vibration measurements will be shown from tri-axial accelerometers mounted on three different planetary gear systems and compared with the model. The model correctly predicts the frequencies with large components around the first several gear mesh harmonics in measurements for systems with uniformly and nonuniformly spaced planet gears. Measurements do not confirm some of the more detailed features predicted by the model. Discrepancies of the ideal model to the measurements are believed due to simplifications in the model and will be discussed. Fault detection will be discussed applying the understanding will be discussed.

Mosher, Marianne↗
NASA NTRS2003

Validation of Force Limited Vibration Testing at NASA Langley Research Center

Vibration tests were performed to develop and validate the forced limited vibration testing capability at the NASA Langley Research Center. The force limited vibration test technique has been utilized at the Jet Propulsion Laboratory and other NASA centers to provide more realistic vibration test environments for aerospace flight hardware. In standard random vibration tests, the payload is mounted to a rigid fixture and the interface acceleration is controlled to a specified level based on a conservative estimate of the expected flight environment. In force limited vibration tests, both the acceleration and force are controlled at the mounting interface to compensate for differences between the flexible flight mounting and rigid test fixture. This minimizes the over test at the payload natural frequencies and results in more realistic forces being transmitted at the mounting interface. Force and acceleration response data was provided by NASA Goddard Space Flight Center for a test article that was flown in 1998 on a Black Brant sounding rocket. The measured flight interface acceleration data was used as the reference acceleration spectrum. Using this acceleration spectrum, three analytical methods were used to estimate the force limits. Standard random and force limited vibration tests were performed and the results are compared with the flight data.

Rice, Chad↗
NASA NTRS2002

A Vibration Isolation System for Use in a Large Thermal Vacuum Test Facility

A thermal vacuum payload platform that is isolated from background vibration is required to support the development of future instruments for Hubble Space Telescope (HST) and the Next Generation Space Telescope (NGST) at the Goddard Space Flight Center (GSFC). Because of the size and weight of the thermal/vacuum facility in which the instruments are tested, it is not practical to isolate the entire facility externally. Therefore, a vibration isolation system has been designed and fabricated to be installed inside the chamber. The isolation system provides a payload interface of 3.05 m (10 feet) in diameter and is capable of supporting a maximum payload weight of 4536 kg (10,000 Lbs). A counterweight system has been included to insure stability of payloads having high centers of gravity. The vibration isolation system poses a potential problem in that leakage into the chamber could compromise the ability to maintain vacuum. Strict specifications were imposed on the isolation system design to minimize leakage. Vibration measurements, obtained inside the chamber, prior to installing the vibration isolation system, indicated levels in all axes of approximately 1 milli-g at about 20 Hz. The vibration isolation system was designed to provide a minimum attenuation of 40 dB to these levels. This paper describes the design and testing of this unique vibration isolation system. Problems with leakage and corrective methods are presented. Isolation performance results are also presented.

Hershfeld, Donald↗
NASA NTRS2003

Active Blade Vibration Control Being Developed and Tested

Gas turbine engines are currently being designed to have increased performance, lower weight and manufacturing costs, and higher reliability. Consequently, turbomachinery components, such as turbine and compressor blades, have designs that are susceptible to new vibration problems and eventual in-service failure due to high-cycle fatigue. To address this problem, researchers at the NASA Glenn Research Center are developing and testing innovative active blade vibration control concepts. Preliminary results of using an active blade vibration control system, involving a rotor supported by an active magnetic bearing in Glenn's Dynamic Spin Rig, indicate promising results (see the photograph). Active blade vibration control was achieved using feedback of blade strain gauge signals within the magnetic bearing control loop. The vibration amplitude was reduced substantially (see the graphs). Also, vibration amplitude amplification was demonstrated; this could be used to enhance structural mode identification, if desired. These results were for a nonrotating two-bladed disk. Tests for rotating blades are planned. Current and future active blade vibration control research is planned to use a fully magnetically suspended rotor and smart materials. For the fully magnetically suspended rotor work, three magnetic bearings (two radial and one axial) will be used as actuators instead of one magnetic bearing. This will allow additional degrees of freedom to be used for control. For the smart materials work, control effectors located on and off the blade will be considered. Piezoelectric materials will be considered for on-the-blade actuation, and actuator placement on a stator vane, or other nearby structure, will be investigated for off-the-blade actuation. Initial work will focus on determining the feasibility of these methods by performing basic analysis and simple experiments involving feedback control.

Johnson, Dexter↗
NASA NTRS1990

Active damping of spacecraft structural appendage vibrations

An active vibration damper system, for bending in two orthogonal directions and torsion, in each of three mutually perpendicular axes is located at the extremities of the flexible appendages of a space platform. The system components for each axis includes: an accelerometer, filtering and signal processing apparatus, and a DC motor-inertia wheel torquer. The motor torquer, when driven by a voltage proportional to the relative vibration tip velocity, produces a reaction torque for opposing and therefore damping a specific modal velocity of vibration. The relative tip velocity is obtained by integrating the difference between the signal output from the accelerometer located at the end of the appendage with the output of a usually carried accelerometer located on a relatively rigid body portion of the space platform. A selector switch, with sequential stepping logic or highest modal vibration energy logic, steps to another modal tip velocity channel and receives a signal voltage to damp another vibration mode. In this manner, several vibration modes can be damped with a single sensor/actuator pair. When a three axis damper is located on each of the major appendages of the platform, then all of the system vibration modes can be effectively damped.

Fedor, Joseph V.↗
NASA NTRS2009

SDBI 1904: Human Factors Assessment of Vibration Effects on Visual Performance during Launch

The primary objective of the of Human Factors Short Duration Bioastronautics Investigation (SDBI) 1904 is to determine visual performance limits during operational vibration and g-loads, specifically through the determination of minimal usable font sizes using Orion-type display formats. Currently there is little to no data available to quantify human visual performance under these extreme conditions. Existing data on shuttle vibration magnitude and frequency is incomplete, does not address seat and crew vibration in the current configuration, and does not address human visual performance. There have been anecdotal reports of performance decrements from shuttle crews, but no structured data has been collected. The SDBI is a companion effort to the Detailed Test Objective (DTO) 695, which will measure shuttle seat accelerations (vibration) during ascent. Data from the SDBI will serve an important role in interpreting the DTO vibration data. This data will be collected during the ascent phase of three shuttle missions (STS-119, 127, and 128). Both SDBI1904 and DTO 695 are low impact with respect to flight resources, and combined they represent an efficient and focused problem solving approach. The SDBI and DTO data will be correlated to determine the nature of perceived visual performance under varying vibrations and g-loads. This project will provide: * Immediate data for developing preliminary human performance vibration requirements * Flight validated inputs for ongoing and future ground-based research * Information of functional needs that will drive Orion display format design decisions

Shelby G Thompson↗
NASA NTRS2010

Random Vibrations

Ares I Zonal Random vibration environments due to acoustic impingement and combustion processes are develop for liftoff, ascent and reentry. Random Vibration test criteria for Ares I Upper Stage pyrotechnic components are developed by enveloping the applicable zonal environments where each component is located. Random vibration tests will be conducted to assure that these components will survive and function appropriately after exposure to the expected vibration environments. Methodology: Random Vibration test criteria for Ares I Upper Stage pyrotechnic components were desired that would envelope all the applicable environments where each component was located. Applicable Ares I Vehicle drawings and design information needed to be assessed to determine the location(s) for each component on the Ares I Upper Stage. Design and test criteria needed to be developed by plotting and enveloping the applicable environments using Microsoft Excel Spreadsheet Software and documenting them in a report Using Microsoft Word Processing Software. Conclusion: Random vibration liftoff, ascent, and green run design & test criteria for the Upper Stage Pyrotechnic Components were developed by using Microsoft Excel to envelope zonal environments applicable to each component. Results were transferred from Excel into a report using Microsoft Word. After the report is reviewed and edited by my mentor it will be submitted for publication as an attachment to a memorandum. Pyrotechnic component designers will extract criteria from my report for incorporation into the design and test specifications for components. Eventually the hardware will be tested to the environments I developed to assure that the components will survive and function appropriately after exposure to the expected vibration environments.

Messaro. Semma↗
NASA NTRS2011

Shunted Piezoelectric Vibration Damping Analysis Including Centrifugal Loading Effects

Excessive vibration of turbomachinery blades causes high cycle fatigue problems which require damping treatments to mitigate vibration levels. One method is the use of piezoelectric materials as passive or active dampers. Based on the technical challenges and requirements learned from previous turbomachinery rotor blades research, an effort has been made to investigate the effectiveness of a shunted piezoelectric for the turbomachinery rotor blades vibration control, specifically for a condition with centrifugal rotation. While ample research has been performed on the use of a piezoelectric material with electric circuits to attempt to control the structural vibration damping, very little study has been done regarding rotational effects. The present study attempts to fill this void. Specifically, the objectives of this study are: (a) to create and analyze finite element models for harmonic forced response vibration analysis coupled with shunted piezoelectric circuits for engine blade operational conditions, (b) to validate the experimental test approaches with numerical results and vice versa, and (c) to establish a numerical modeling capability for vibration control using shunted piezoelectric circuits under rotation. Study has focused on a resonant damping control using shunted piezoelectric patches on plate specimens. Tests and analyses were performed for both non-spinning and spinning conditions. The finite element (FE) shunted piezoelectric circuit damping simulations were performed using the ANSYS Multiphysics code for the resistive and inductive circuit piezoelectric simulations of both conditions. The FE results showed a good correlation with experimental test results. Tests and analyses of shunted piezoelectric damping control, demonstrating with plate specimens, show a great potential to reduce blade vibrations under centrifugal loading.

Min, James B.↗
NASA NTRS2003

Viscoelastic Vibration Dampers for Turbomachine Blades

Simple viscoelastic dampers have been invented for use on the root attachments of turbomachine blades. These dampers suppress bending- and torsion-mode blade vibrations, which are excited by unsteady aerodynamic forces during operation. In suppressing vibrations, these dampers reduce fatigue (thereby prolonging blade lifetimes) while reducing noise. These dampers can be installed in new turbomachines or in previously constructed turbomachines, without need for structural modifications. Moreover, because these dampers are not exposed to flows, they do not affect the aerodynamic performances of turbomachines. Figure 1 depicts a basic turbomachine rotor, which includes multiple blades affixed to a hub by means of dovetail root attachments. Prior to mounting of the blades, thin layers of a viscoelastic material are applied to selected areas of the blade roots. Once the blades have been installed in the hub and the rotor is set into rotation, centrifugal force compresses these layers between the mating load-bearing surfaces of the hub and the blade root. The layers of viscoelastic material provide load paths through which the vibration energy of the blade can be dissipated. The viscoelasticity of the material converts mechanical vibration energy into shear strain energy and then from shear strain energy to heat. Of the viscoelastic materials that have been considered thus far for this application, the one of choice is a commercial polyurethane that is available in tape form, coated on one side with an adhesive that facilitates bonding to blade roots. The thickness of the tape can be chosen to suit the specific application. The typical thickness of 0.012 in. (.0.3 mm) is small enough that the tape can fit in the clearance between the mating blade-root and hub surfaces in a typical turbomachine. In an experiment, a blade was mounted in a test fixture designed to simulate the blade-end conditions that prevail in a turbocompressor. Vibrations were excited in the blade by use of an impact hammer, and damping of the vibrations was measured by use of a dynamic signal analyzer. Tests were performed without and with viscoelastic dampers installed in the dovetail root attachment. The results of the measurements, some of which are presented in Figure 2, show that the viscoelastic dampers greatly increased the rate of damping of vibrations. Accordingly, dynamic stresses on rotor blades were significantly reduced, as shown in Figure 2.

Nguyen, Nhan↗
NASA NTRS2012

Vibration Propagation of Gear Dynamics in a Gear-Bearing-Housing System Using Mathematical Modeling and Finite Element Analysis

Vibration and noise caused by gear dynamics at the meshing teeth propagate through power transmission components to the surrounding environment. This study is devoted to developing computational tools to investigate the vibro-acoustic propagation of gear dynamics through a gearbox using different bearings. Detailed finite element/contact mechanics and boundary element models of the gear/bearing/housing system are established to compute the system vibration and noise propagation. Both vibration and acoustic models are validated by experiments including the vibration modal testing and sound field measurements. The effectiveness of each bearing type to disrupt vibration propagation is speed-dependent. Housing plays an important role in noise radiation .It, however, has limited effects on gear dynamics. Bearings are critical components in drivetrains. Accurate modeling of rolling element bearings is essential to assess vibration and noise of drivetrain systems. This study also seeks to fully describe the vibro-acoustic propagation of gear dynamics through a power-transmission system using rolling element and fluid film wave bearings. Fluid film wave bearings, which have higher damping than rolling element bearings, could offer an energy dissipation mechanism that reduces the gearbox noise. The effectiveness of each bearing type to disrupt vibration propagation in explored using multi-body computational models. These models include gears, shafts, rolling element and fluid film wave bearings, and the housing. Radiated noise is mapped from the gearbox surface to surrounding environment. The effectiveness of rolling element and fluid film wave bearings in breaking the vibro-acoustic propagation path from the gear to the housing is investigated.

Parker, Robert G.↗
NASA NTRSDate not supplied

Modal Test and Model Correlation of NASA Plum Brook Station Mechanical Vibration Facility Head Expander –Lessons Learned from the Perspective of an Early-Career Engineer

In preparation for the Sierra Nevada Corporation’s (SNC) Dream Chaser spacecraft vibration test campaign at the Mechanical Vibration Facility (MVF) at NASA Plum Brook Station (PBS) in Sandusky, Ohio, a test-verified model of MVF is needed in order to be able to perform accurate pretest analysis used for determining response limits and abort levels. MVF was designed to vibration test MPCV Orion and was used to perform the system level vibration test of the European Service Module Structural Test Article (E-STA) in 2016. MVF is comprised of an 18 ft diameter annulus table that is driven with sixteen hydraulic vertical actuator assemblies and four hydraulic horizontal actuator assemblies, which allow it to perform single axis vibration testing in the vertical axis and in each of the two orthogonal horizontal axes without the need for reconfiguring the test article. A head expander for the MVF Table has been designed and built that fills in the center opening providing a continuous flat mounting surface with a maximum diameter of 16.25feet that expands the vibration testing capabilities of MVF. The MVF Table with this head expander will be used during the SNC Dream Chaser spacecraft vibration test campaign. Therefore, a critical element in a test-verified model of the MVF will be a test correlated finite element model (FEM) of the head expander. To obtain this, engineers from the Structural Dynamics Lab (SDL) at NASA Glenn Research Center (GRC) in Cleveland, Ohio performed a modal pretest analysis, conducted a modal test in July 2019, and most recently correlated the head expander finite element model to the modal test data up to 300 Hz. From the initial test preparations to the final delivery of a correlated finite element model, all efforts mentioned were led by the same early-career engineers at NASA GRC. From the viewpoint of an early-career engineer, lessons learned about modal pretest analysis, modal testing, and finite element model correlation of the MVF Table expander head will be presented and discussed. This will include the importance of understanding the limitations of using uncorrelated finite element models in the modal pretest analysis and planning, the importance of orthogonality metrics in judging adequacy and accuracy of test mode shapes, and the importance of having the FEM match the as built hardware in the model correlation effort.

Emma L Pierson↗
NASA NTRSDate not supplied

Dynamic Characterization of NASA Armstrong Test Facility Mechanical Vibration Facility

In preparation for Sierra Nevada Corporation’s (SNC) Dream Chaser spacecraft vibration test campaign at NASA Armstrong Test Facility (ATF) in Sandusky, Ohio, a dynamic characterization of the Mechanical Vibration Facility (MVF) is currently ongoing. The Mechanical Vibration Facility is comprised of an 18 ft diameter annulus table that is driven with sixteen hydraulic vertical actuator assemblies and four hydraulic horizontal actuator assemblies. During a test campaign this allows for single axis vibration testing in the vertical axis and in each of the two orthogonal horizontal axes without the need for reconfiguring the test article. The dynamic characterization of the facility was defined to follow a building-block approach requiring three vibration test configurations: (1) MVF bare table (2) MVF table and head expander (3) MVF table, head expander, and a dummy test article. Following the completion of the facility dynamic characterization, a facility finite element model (FEM) will be test-verified allowing for more accurate pretest analysis used for determining response limits and abort levels. To date two of the three test configurations have been completed. Test results have been used to verify the facility FEM that includes both the 18 ft diameter annulus table and the aluminum head expander that fills in the center opening of the annulus to provide a continuous flat mounting surface. Both the MVF table and the head expander models were previously correlated using test results from free-free boundary condition modal tests so model updates to the facility FEM focused on the uncorrelated vertical actuator assemblies and horizontal actuator assemblies. The accuracy of the test-verified facility FEM will be further determined based on comparison of analytical and test results from the vibration test of the dummy test article. Efforts will also be made to determine fixed base modes of the test article attached to the flexible vibration table using fixed base correction techniques. This paper will discuss test and analytical results from the MVF dynamic characterization test sequence and corresponding model updating effort.

Emma L Pierson↗
NASA NTRS2014

Deducing Electronic Unit Internal Response During a Vibration Test Using a Lumped Parameter Modeling Approach

During random vibration testing of electronic boxes there is often a desire to know the dynamic response of certain internal printed wiring boards (PWBs) for the purpose of monitoring the response of sensitive hardware or for post-test forensic analysis in support of anomaly investigation. Due to restrictions on internally mounted accelerometers for most flight hardware there is usually no means to empirically observe the internal dynamics of the unit, so one must resort to crude and highly uncertain approximations. One common practice is to apply Miles Equation, which does not account for the coupled response of the board in the chassis, resulting in significant over- or under-prediction. This paper explores the application of simple multiple-degree-of-freedom lumped parameter modeling to predict the coupled random vibration response of the PWBs in their fundamental modes of vibration. A simple tool using this approach could be used during or following a random vibration test to interpret vibration test data from a single external chassis measurement to deduce internal board dynamics by means of a rapid correlation analysis. Such a tool might also be useful in early design stages as a supplemental analysis to a more detailed finite element analysis to quickly prototype and analyze the dynamics of various design iterations. After developing the theoretical basis, a lumped parameter modeling approach is applied to an electronic unit for which both external and internal test vibration response measurements are available for direct comparison. Reasonable correlation of the results demonstrates the potential viability of such an approach. Further development of the preliminary approach presented in this paper will involve correlation with detailed finite element models and additional relevant test data.

random vibration response↗
NASA NTRS2002

Ab initio calculations of anharmonic vibrational spectroscopy for hydrogen fluoride (HF)n (n = 3, 4) and mixed hydrogen fluoride/water (HF)n(H2O)n (n = 1, 2, 4) clusters

Anharmonic vibrational frequencies and intensities are computed for hydrogen fluoride clusters (HF)n, with n = 3, 4 and mixed clusters of hydrogen fluoride with water (HF)n(H2O)n where n = 1, 2. For the (HF)4(H2O)4 complex, the vibrational spectra are calculated at the harmonic level, and anharmonic effects are estimated. Potential energy surfaces for these systems are obtained at the MP2/TZP level of electronic structure theory. Vibrational states are calculated from the potential surface points using the correlation-corrected vibrational self-consistent field method. The method accounts for the anharmonicities and couplings between all vibrational modes and provides fairly accurate anharmonic vibrational spectra that can be directly compared with experimental results without a need for empirical scaling. For (HF)n, good agreement is found with experimental data. This agreement shows that the Moller-Plesset (MP2) potential surfaces for these systems are reasonably reliable. The accuracy is best for the stiff intramolecular modes, which indicates the validity of MP2 in describing coupling between intramolecular and intermolecular degrees of freedom. For (HF)n(H2O)n experimental results are unavailable. The computed intramolecular frequencies show a strong dependence on cluster size. Intensity features are predicted for future experiments.

Water/chemistry↗