SEARCH · Search NASA

Results for “DIPOLE MOMENT”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 127 records · Page 7

All sources NASA NTRS DOE OSTI

NASA NTRS1982

Ab initio calculation of infrared intensities for the linear isoelectronic series HCN, HNC, CO, HCO/+/, and HOC/+/

Ab initio infrared intensities and dipole moment derivatives expressed in atomic polar tensor form are calculated using the 4-31 and 6-31G(double asterisk) basis sets for the isoelectronic HCN, HNC, CO, HCO(+), and HOC(+) series of molecules. The calculated atomic polar tensors are analyzed in terms of the charge-charge flux-overlap model, which is found to be useful in explaining some of the trends observed in the dipole moment derivatives for this series of molecules. A detailed examination of the dipole moment derivatives for the structural isomers indicates some of the ways in which experimental atomic polar tensors for one isomer should be modified to predict infrared intensities for the other isomer. The absolute intensities calculated for the HCO(+) and HOC(+) ions are believed to be accurate to within a factor of 2 and thus should be useful in astrophysical applications.

Rogers, J. D.↗

NASA NTRSDate not supplied

The Influence of Chemical Descriptors on the Reactivity of Potential Hypergolic Fuels With Hydrogen Peroxide

The state-of-the-art for storable hypergolic bipropellant systems is monomethylhydrazine (MMH) and mixed oxides of nitrogen (MON). While MMH and MON provide fast and highly reliable hypergolic ignition with excellent propulsive performance, they suffer from safety concerns impacting their production, cost, and supply to various test and launch facilities. In contrast, identifying and demonstrating low-toxicity fuels hypergolic with rocket grade hydrogen peroxide (H2O2) has been challenging with long ignition delay (IDT) and low propulsive performance affecting their deployment in flight systems. This work describes a preliminary observational study to assess the effects of molecular descriptors suspected to predict the reactivity and hypergolicity of compounds within the same chemical class (i.e., thioamide). The approach centered on evaluating functional groups, electrostatic potential, number of carbons, dipole moment, and adiabatic ionization energy. Thiourea is hypergolic with 89.2 wt.% H2O2 (minimum IDT of 21.9 ms) and was selected as a core fuel to study the reactivity of derived fuels with different functionalities. Additionally, the chemical properties were calculated with the Gaussian16 suite. The results showed that group substitution and generally increased number of carbons on thiourea increases IDT. It was observed that a more positively charged sulfur atom in the thioamide does not increase the reactivity towards H2O2. The dipole moment analysis revealed an overall trend of decreasing IDT due to increasing dipole moment. Finally, a lower adiabatic ionization energy related to increased IDTs for most cases. Additional chemical classes comprising a wider range of functionalities and electrophilic attributes are being investigated in on-going work.

Propellant↗

NASA NTRS1979

On nuclear spin statistics in rotational transition intensities in tetrahedral AB4 molecules

A general expression is derived for the integrated intensity of rotational transitions in the vibronic ground state of tetrahedral molecules, taking into account the nuclear spin statistics. It is shown that the ratio of this expression to previously published spin-free integrated intensities depends only on the tensor character N of the operator driving the transition, the appropriate rotational quantum numbers J and J', and the nuclear spin of the identical nuclei. Tables are given for N = 3, 4 and J no more than 50, which enable the calculation of integrated intensities for octopole and hexadecapole collision-induced dipole-moment transitions, centrifugal-distortion-induced dipole-moment transitions, and centrifugal-distortion-induced anisotropic-polarizability-tensor Raman transitions.

Rosenberg, A.↗

NASA NTRS1988

Core-core and core-valence correlation

The effect of (1s) core correlation on properties and energy separations was analyzed using full configuration-interaction (FCI) calculations. The Be 1 S - 1 P, the C 3 P - 5 S and CH+ 1 Sigma + or - 1 Pi separations, and CH+ spectroscopic constants, dipole moment and 1 Sigma + - 1 Pi transition dipole moment were studied. The results of the FCI calculations are compared to those obtained using approximate methods. In addition, the generation of atomic natural orbital (ANO) basis sets, as a method for contracting a primitive basis set for both valence and core correlation, is discussed. When both core-core and core-valence correlation are included in the calculation, no suitable truncated CI approach consistently reproduces the FCI, and contraction of the basis set is very difficult. If the (nearly constant) core-core correlation is eliminated, and only the core-valence correlation is included, CASSCF/MRCI approached reproduce the FCI results and basis set contraction is significantly easier.

Bauschlicher, Charles W., Jr.↗

NASA NTRS1990

Moments of dipole oscillator-strength distribution for the helium sequence

The moments S(mu) for mu at least -6 but no more than 2 and L(mu) for mu = 0, 1, and 2 are calculated for the helium sequence for atomic numbers (Z) up to 30 under a screened hydrogenic model. The model describes the atom by single-particle hydrogenic wave functions and treats the initial and the final state as characterized by two different effective charge parameters Zi and Zf, respectively. The differential oscillator strength of the screened hydrogenic model is asymptotically expanded. Assuming the value of 287.6 for the coefficient of the term epsilon to the -7/2 for helium atoms, the parameter Zf is determined for the helium sequence.

Khan, F.↗

NASA NTRS1981

Vibration-rotation intensities of SiO

Dipole moment matrix elements have been computed for a large number of transitions of astrophysical interest for the more abundant isotopes of SiO. The wave functions utilized were obtained from a direct solution of the Schroedinger equation with an accurate RKR potential. The dipole moment function, in the form of a Pade approximant, was chosen to reproduce the experimental measurements near equilibrium, to have the proper united and separated atom limits, and to have the correct long-range asymptotic dependence on internuclear separation. Because of the large number of transitions involved, and to facilitate applications, the squares of the dipole moment matrix elements were fitted by a least-squares procedure to polynomials in v and J. In addition, Einstein A coefficients are given for observed maser transitions and for selected vibrational bands. These latter are compared with previous calculations, and it is concluded that for the higher Delta v transitions, the present results represent a significant improvement.

Tipping, R. H.↗

NASA NTRS1991

Is interstellar detection of higher members of the linear radicals CnCH and CnN feasible?

Rotational constants and dipole moments for linear-chain radicals CnCH and CnN are estimated using a combinatiaon of ab initio molecular orbital calculations and observed data on the starting members of the series. CnCH with n = 0-5 have been observed by radioastronomy in carbon-rich interstellar clouds; higher members of the series have 2Pi ground states with large dipole moments and are strong candidates for observation. CN and C3N have also been observed by radioastronomy; higher members of the series, with the possible exception of C5N, have 2Pi ground states with near-zero dipole moments making their interstellar detection hopeless under present observational conditions. C5N can be a strong candidate only if it has a 2Sigma ground state, and best computations so far indicate that this is not the case.

Pauzat, F.↗

NASA NTRS2018

Quantitative validation of Ames IR intensity and new line lists for (32/33/34)S(16)O2, (32)S(18)O2 and (16)O(32)S(18)O

The quality of Ames-296K SO2 Infrared (IR) line list intensities is first validated by quantitative exploration of several dipole moment surfaces (DMSs) and partition sum convergence. The DMSs are computed with several of Dunning’s correlation-consistent basis sets and their vibrational dependence are compared to the empirical model derived from Stark effect experiments reported by D. Patel, D. Margolese, and T.R. Dykea [J.Chem.Phys. 70, 2740 (1979)]. The effective dipole deviations from the DMS adopted in the Ames IR lists is 0.2-0.4% for vibrational states up to 3v3. The vibrational dependence of the dipole moment is also in good agreement, except for nv1. Partition sum convergence at 296K is confirmed by new calculations with rotational quantum number J up to 150 and upper state E’ up to 8000 cm-1. The isotopologue consistency of the Ames IR line lists is superior relative to the regular Effective Hamiltonian (EH) models and Effective Dipole Moment (EDM) models. The v1+v2 and v2+v3 intensity consistency check reveals the recently reported experimental intensities need significant improvement or re-analysis. After the accuracy, convergence, and isotopologue consistency have been confirmed, the theoretical Ames-296K intensities are combined with the experimental line positions or EH models that experimental spectroscopists published after 2009. Three high-resolution IR line sets are reported for the (32/33/34)S(16)O2, (32)S(18)O2 and (16)O(32)S(18)O isotopologues: (1) the “New Lines Sets” include experimentally measured line positions; (2) the “Expanded Line Sets” include possible transitions among new rovibrational levels assigned in experiments and ground state (GS) levels predicted by reliable EH models; (3) the “Ames + MARVEL Sets” include possible transitions among all those levels reported in a recent MARVEL analysis. [Tóbiás et al, JQSRT 208, 152 (2018)]. Compared to the limited data in High-resolution TRANsmission molecular absorption database (HITRAN), these line sets have significantly improved the data coverage up to 4000 cm-1. Some missing bands can be traced to the unpublished experimental data. The isotopologue consistency of these line sets will help identify the uncertainties and defects in the experimental EH and EDM models. These line sets are good candidates for the next HITRAN update, if line shape parameters are available. The line sets can be downloaded from supplementary files or from the Ames Molecular Spectroscopic Database at http://huang.seti.org.

Xinchuan Huang↗

DOE OSTI2025

Strong 𝐶⁢𝑃 violation and large-𝑁 𝑐 spin-flavor symmetry

We revisit the contribution of the QCD $\bar{𝜃}$ term to the 𝐶⁢𝑃-violating pion-nucleon couplings and the nucleon electric dipole moment in a combined large-𝑁 𝑐 and chiral perturbation theory framework. In particular, we approach this issue through the emergent spin-flavor symmetry of the baryon sector at large but finite 𝑁 𝑐 . We obtain good agreement with previous analyses for the pion-nucleon couplings and show that the large-𝑁 𝑐 framework indicates that tree-level contributions to the electric dipole moment possibly play a dominant role. The spin-flavor symmetry also enables us to provide novel constraints on 𝐶⁢𝑃-violating pion-Δ couplings, as well as the Δ electric dipole moment and Δ⁢𝑁 transition moment.

Baryons↗

NASA NTRS1979

Finite-field Calculations of Molecular Polarizabilities Using Field-Induced Polarization Functions: Second- and Third-order Perturbation Correlation Corrections to the Coupled Hartree-Fock Polarizability of H2O

Ordinary Rayleigh-Schroudinger perturbation theory with Moller-Plesset (RSMP) partitioning is used to calculate second- and third-order correlation corrections to the CHF polarizability and dipole moment of the water molecule by a finite-field procedure. Pade approximants are found to be useful in accelerating the convergence of the property perturbation expansions. Field-induced polarization functions suitable for polarizability calculations are determined. The average polarizability calculated, neglecting vibrational averaging, with Dunning's (9s5p/4s-4s2p/2s) contracted GTO basis set augmented by field-induced lslp2d/lp polarization functions is within 3 per cent of the experimental result. Correlation corrections to the dipole moment and polarizability of the water molecule calculated by the finite-field RSMP and single + double excitation CI(SDCI) methods for the same basis set are found to be in close agreement. The RSMP approach has the advantages of being size-consistent and of being capable of greater efficiency than the SCDI method. Comparative calculations carried out using Epstein-Nesbet partitioning show that through third order RSEN correlation perturbation expansions for the dipole moment and polarizability are less rapidly convergent than RSMP expansions. However, reasonable accord with RSMP results can be achieved by using Pade approximants to accelerate the convergence of RSEN energy perturbation expansions. The convergence of RSMP property correlation expansions based on the zeroth-order uncoupled-Hartree-Fock (UCHF) and coupled-Hartree-Fock (CHF) approximations are compared through third order. Whereas the CHF + RSMP expansions are for practical purposes fully converged, the UCHF + RSMP expansions are not adequately converged.

Langhoff, S. R.↗

NASA NTRS1973

Electromagnetic evidence concerning the lunar interior and its evolution

Reviews of the evidence for magnetization of the moon found from discovery of remanence in lunar samples, direct measurements of fields on the surface of the moon, and direct and indirect determination of fields from lunar orbit. It is shown that the evidence implies that the fields are not only local but that regional properties are found though there is still no direct evidence for a global dipole moment. Limits on the detectibility of a global dipole are given and it is shown that the strength of magnetization for reasonable thermal gradients places possible dipole moments just below the threshold of detectibility of current experiments. The hypothesis of plate magnetics is reviewed. Current ideas regarding the source of the background magnetic field presumed responsible for the magnetization are critically considered. These are the dynamo hypothesis and primordial magnetization. Consequences of both are discussed and finally the constraints placed upon the thermal evolution of the moon are considered.

Sonett, C. P.↗

NASA NTRS1981

Properties of the X 1 Sigma state of BF

A perturbation theoretical approach for treating electron correlation has been used to calculate the potential energy curve and dipole moment function of BF near its equilibrium bond length. A dipole moment of 0.89 D (B- F+) is predicted at R sub e. When the bond is stretched by approximately 0.2 A the dipole reverses sign.

Kurtz, H. A.↗

DOE OSTI2024

Electric field sensitivity of molecular color centers

Molecular color centers with S=1 ground states are promising candidates for quantum sensing of electric fields. These molecules have an electronic structure similar to solid state color centers, but they allow for processing modalities that permit direct interfacing with an analyte. Currently, it is unknown how sensitive these molecules are to electric fields and what molecular properties affect their sensitivity. We perform density functional theory calculations to understand the impact of electric fields on the electronic structure of five nominally tetrahedral molecular color centers exhibiting variable transition metal chemistry and ligand densities. We then extract the Stark parameters from each of these molecules and compare them to molecular properties such as the dipole moment and inner shell stiffness and find that the dipole moment of the molecule largely governs sensitivity. We predict that polar heteroleptic molecules may have electric field sensitivities comparable to solid state color centers such as nitrogen-vacancy centers in diamond.

Physics↗

DOE OSTI2024

Constraints on Covariant Dark-Matter–Nucleon Effective Field Theory Interactions from the First Science Run of the LUX-ZEPLIN Experiment

The LUX-ZEPLIN (LZ) experiment is a dual-phase xenon time project chamber operating in the Sanford Underground Research Facility in South Dakota, USA. We report on the results of a relativistic extension to the nonrelativistic effective field theory (NREFT) from a 5.5 t fiducial mass and 60 live days of exposure. We present constraints on couplings from covariant interactions arising from the coupling of vector, axial currents, and electric dipole moments of the nucleon to the magnetic and electric dipole moments of the weakly interacting massive particle which cannot be described by recasting previous results described by an NREFT. Using a profile-likelihood ratio analysis, in an energy region between 0 keV nr to 270 keV nr , we report 90% confidence level exclusion limits on the coupling strength of five interactions in both the isoscalar and isovector bases. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1984

The 1.5 - 3.5 Micron Spectroscopy of the Orion H2 Source

A synopsis of current research with near infrared airborne spectroscopy of the Orion molecular hydrogen emission line source is presented. It is suggested that (H2) is the most abundant molecular species in the interstellar medium and is of paramount importance to understand its behavior and distribution in that medium. The H2 has no permanent electric dipole moment which precludes dipole transitions. It is, however, detected in absorption against background starlight by UV electronic transitions and in the IR through electric quadrupole rotation/vibration and pure rotation emission lines. The physical parameters of this region, in the context of their relationships to other members of the complex family of Orion objects, molecular clouds, compact IR sources, H 2 regions, and shock fronts are described.

Davis, D. S.↗

DOE OSTI2025

Stockmayer fluid simulations for viscosity and glass transition temperature of ionic liquids

We develop a Stockmayer fluid model for molecular dynamics simulations of ionic liquids that captures molecular polarization, ionic conductivity, viscosity, and glass transition temperature, using ethylammonium nitrate (EAN) as an example. The ions in EAN are treated as spheres interacting via the Lennard-Jones potential with an embedded point charge and a permanent dipole moment. We show that our simulation results for EAN are consistent with experimental data and then explore the effects of the molecular parameters on the viscosity of ionic liquids. Our results indicate that viscosity monotonically increases with ionic charge and dipole moment but non-monotonically changes with ionic diameter (or molar volume). This non-monotonic trend arises from the competition among the electrostatic interactions, molecular packing, and size asymmetry between the cation and anion. In conclusion, our model also shows that long-lived ion pairs result in higher viscosities.

Coarse-grained simulations↗

NASA NTRS1993

Dipole and quadrupole tests of the isotropy of gamma-ray burst locations

Dipole and quadrupole tests of the isotropy of locations on the sphere are discussed. The statistics (cos theta), the dipole moment to the Galactic center, and mean (sin-squared b - 1/3), the quadrupole moment about the Galactic plane, can be used to search for significant anisotropies in galactic coordinates. Such coordinate-system-based tests are the most powerful tests of dipole and quadrupole anisotropies in the particular coordinate system. Two statistics which have not been previously applied to gamma-ray burst data are described. The Rayleigh-Watson statistic measures the size of the dipole moment of the locations and the Bingham statistic measures the deviation of the eigenvalues of a quadrupole-like matrix from the values expected for isotropy. Tests based upon these two statistics search for dipole and quadrupole moments in spherical location data in a coordinate-system-independent, and thus model-independent, manner. They can detect an anisotropy in any direction and yield an analytic statistical significance to any detected anisotropy. The statistical tests are demonstrated herein using a variety of data sets.

Briggs, Michael S.↗

NASA NTRS1975

Particle and field environment of Uranus

In 1985 the spin axis of Uranus points within 10 degrees of the sun and the planet's position is very near the solar apex direction. A Uranus mission with an encounter near 1985 might expect to measure the unusual particle and field configuration of a 'pole-on' magnetosphere and also properties of the interstellar medium. Estimates are given of the particle and field environment of Uranus based on extrapolation of solar-wind data from 1 AU and on scaling relations for an earth-type magnetosphere. Since the magnetic moment of Uranus is unknown, all magnetospheric parameters are derived as a function of the dipole strength. The onsets of special magnetospheric properties are identified as the dipole moment increases from small to large values. A fairly complete set of magnetospheric parameters is given for a specific dipole moment to illustrate the case of a large moment.

Siscoe, G. L.↗