KINETIC THEORY OF NON-SPHERICAL MOLECULES, V
Kinetic theory of nonspherical molecules - solutions for boltzmann equations and transport coefficients for inelastic polyatomic collisions
MOLECULE↗
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The optimization of single mode basis functions for polyatomic vibrational problems with application to the water molecule
The optimization of the wave functions is considered for coupled vibrations represented by linear combinations of products of functions depending only on a single vibrational coordinate. The functions themselves are optimized as well as configuration list. For the H2O molecule highly accurate results are obtained for the lowest 15 levels using significantly shorter expansions than would otherwise be possible.
Schwenke, David W.↗
Mobilities of polyatomic ions in gases - Core model.
A core model, consisting of a (12-4) central potential displaced from the origin, is suggested as a representation of the interaction of polyatomic ions with neutral molecules. The diffusion collision integral, which describes ion mobility, is computed and tabulated as a function of temperature and core size. The addition of the core reduces the maximum in the mobility against temperature curve, and eventually reduces the mobility below its polarization limit at all temperatures. These results are in accord with limited available experimental data. Comparison is made with other models of ion-neutral interactions.
Mason, E. A.↗
Molecules of significance in planetary aeronomy
This monograph is basically devoted to spectroscopic information of the molecules of planetary interest. Only those molecules have been dealt with which have been confirmed spectroscopically to be present in the atmosphere of major planets of our solar system and play an important role in the aeronomy of the respective planets. An introduction giving the general conditions of planets and their atmospheres including the gaseous molecules is given. Some typical planetary spectra is presented and supported with a discussion on some basic concepts of optical absorption and molecular parameters that are important to the study of planetary atmospheres. Quantities like dipole moments, transition probabilities, Einstein coefficients and line strengths, radiative life times, absorption cross sections, oscillator strengths, line widths and profiles, equivalent widths, growth curves, bond strengths, electronic transition moments, Franck-Condon factors and r-centroids, etc., are discussed. Spectroscopic information and relevant data of 6 diatomic (HF, HCL, CO, H2, O2, N2) and 6 polyatomic (CO2, N2), O3, HeO, NH3, CH4) molecules are presented.
Mohan, H.↗
Test of Sigmund scaling for low collision energies
A scaling law that describes the most probable vibrorotational excitation in ion-molecule collisions has recently been extended by Sigmund (1981) to cover polyatomic targets. The predictions of this scaling law are examined for collisions of Cl(-) and K(+) with the targets O2, N2, CO, CO2, and CH4 in the energy range 50-200 eV. The experimental results do not all scale according to the theory. The study does demonstrate the usefulness of the scaling variables when examining the most probable vibrorotational excitation in ion-molecule collisions. A collection of isoelectronic scattering results is presented.
Vedder, M.↗
Carbon monoxide in cometary ice
Carbon monoxide has been positively identified by means of ultraviolet fluorescence in the Fourth Positive System in two comets, West (1976 VI) and Bradfield (1979 X). In both cases, the spatial distribution of the emission is consistent with the CO being a 'parent' molecule, present in the cometary ice, rather than a dissociation product of a polyatomic species such as CO2 or HCOH. However, the abundance of CO relative to that of H2O is more than an order of magnitude smaller for comet Bradfield than for comet West. Further data on CO are expected with the use of more sensitive ultraviolet instruments such as the ASTRO spectrographs which will observe P/Halley in March 1986.
Feldman, P. D.↗
Rigid rotators
The two-particle, steady-state Schroedinger equation is transformed to center of mass and internuclear distance vector coordinates, leading to the free particle wave equation for the kinetic energy motion of the molecule and a decoupled wave equation for a single particle of reduced mass moving in a spherical potential field. The latter describes the vibrational and rotational energy modes of the diatomic molecule. For fixed internuclear distance, this becomes the equation of rigid rotator motion. The classical partition function for the rotator is derived and compared with the quantum expression. Molecular symmetry effects are developed from the generalized Pauli principle that the steady-state wave function of any system of fundamental particles must be antisymmetric. Nuclear spin and spin quantum functions are introduced and ortho- and para-states of rotators, along with their degeneracies, are defined. Effects of nuclear spin on entropy are deduced. Next, rigid polyatomic rotators are considered and the partition function for this case is derived. The patterns of rotational energy levels for nonlinear molecules are discussed for the spherical symmetric top, for the prolate symmetric top, for the oblate symmetric top, and for the asymmetric top. Finally, the equilibrium energy and specific heat of rigid rotators are derived.
Source record↗
Development of Numerical Extended Hydrodynamics for Transition-Regime Non-Equilibrium Flows Encountered in Semiconductor Manufacturing Processes
Six months of funding was received for the proposed three year research program (funding for the period from March 1, 1997 to August 31, 1997). Although the official starting date for the project was March 1, 1997, no funding for the project was received until July 1997. In the funded research period, considerable progress was made on Phase I of the proposed research program. The initial research efforts concentrated on applying the 10-, 20-, and 35-moment Gaussian-based closures to a series of standard two-dimensional non-reacting single species test flow problems, such as the flat plate, couette, channel, and rearward facing step flows, and to some other two-dimensional flows having geometries similar to those encountered in chemical-vapor deposition (CVD) reactors. Eigensystem analyses for these systems for the case of two spatial dimensions was carried out and efficient formulations of approximate Riemann solvers have been formulated using these eigenstructures. Formulations to include rotational non-equilibrium effects into the moment closure models for the treatment of polyatomic gases were explored, as the original formulations of the closure models were developed strictly for gases composed of monatomic molecules. The development of a software library and computer code for solving relaxing hyperbolic systems in two spatial dimensions of the type arising from the closure models was also initiated. The software makes use of high-resolution upwind finite-volumes schemes, multi-stage point implicit time stepping, and automatic adaptive mesh refinement (AMR) to solve the governing conservation equations for the moment closures. The initial phase of the code development was completed and a numerical investigation of the solutions of the 10-moment closure model for the simple two-dimensional test cases mentioned above was initiated. Predictions of the 10-moment model were compared to available theoretical solutions and the results of direct-simulation Monte Carlo (DSMC) calculations. The first results of this study were presented at a meeting last year.
Groth, Clinton P. T.↗
A model for gas phase chemistry in interstellar clouds. II - Nonequilibrium effects and effects of temperature and activation energies
The chemical evolution of diffuse and dense interstellar clouds is examined via the time-dependent model outlined by Prasad and Huntress (1980). This paper presents specific results for CH, CO, CH4, O2, CH2O, CN, C2, C2H, HC3N, and NH3. Comparison with observations and predictions of other contemporary models show that cloud temperature plays a very important role through the inverse temperature dependence of radiative association reactions and through activation energies in neutral reactions and selected ion-molecule reactions. The observed fractional abundance of CN with respect to H2 and more accurate recent laboratory data on CN + O and CN + O2 reactions suggest that there is an unidentified, yet efficient, mechanism for conversion of O and O2 into polyatomic species. C2H and HC3N are synthesized early in the history of dense clouds. The value of the fractional abundance of C2H remains high, because as the cloud cools down the activation energy in the C2H + O reaction closes down this most important loss channel. A rapidly decreasing fractional abundance of O with time can also accomplish the same result. The value of the fractional abundance of HC3N remains high because it is an unreactive molecule and probably does not condense readily onto grains.
Prasad, S. S.↗
Optoacoustic measurement of vibrational-translational /V-T/ rates using a short pulse CO2 laser
A technique for measuring the V-T transfer rates of polyatomic species based on the optoacoustic effect discovered by Bell, Tyndall, and Rontgen (1881) is investigated experimentally. The technique makes use of a coincidental resonance between one of the molecules vibration rotation bands and a CO2 laser line. By this absorption, the molecules can be excited to a known vibrational mode. Since typical time constants for V-T transfer are about 0.00001 sec torr, this method can be used in the pressure region up to 1 torr. The results obtained for CH3F agree with the measurements performed by other techniques.
Lawandy, N. M.↗
Molecular orbital predictions of the vibrational frequencies of some molecular ions
The initial detections of IR vibration-rotation bands in polyatomic molecular ions by recent spectroscopic advances were guided by ab initio prediction of vibrational frequencies. The present calculations predict the vibrational frequencies of additional ions which are candidates for laboratory analysis. Neutral molecule vibrational frequencies were computed at three levels of theory and then compared with experimental data; the effect of scaling was also investigated, in order to determine how accurately vibrational frequencies could be predicted. For 92 percent of the frequencies examined, the relatively simple HF/6-31G theory's vibrational frequencies were within 100/cm of experimental values, with a mean absolute error of 49/cm. On this basis, the frequencies of 30 molecular ions (many possessing astrophysical significance) were computed.
Defrees, D. J.↗
Organic Signature of Dust from the Interstellar Medium (ISM)
Dust in the ISM carries an "organic" signature in form of a distinct group of C-H stretching bands, both in emission and absorption, around 3.4 micrometers. These bands agree with the symmetrical and asymmetrical C-H stretching vibrations of aliphatic -CH2- entities and are thought to be associated with organic molecules on the surface of dust grains. We show that this interpretation is inconsistent with laboratory experiments. Synthetic MgO and natural olivine single crystals, grown from a CO/CO2/H2O-saturated melt, exhibit the same C-H stretching bands but those bands are clearly associated with C-H entities inside the dense mineral matrix. The multitude of C-H stretching bands suggests that the C-H bonds arise from polyatomic C(sub n) entities. We heated the MgO and olivine crystals to temperatures between 550-1000 K to pyrolyze the C-H bonds and to cause the C-H stretching bands to disappear. Upon annealing at moderate temperatures between 300-390 K the C-H stretching bands reappear within a few days to weeks. The C-H stretching band intensity increases linearly with the square root of time. Thus, while the pyrolysis broke the C-H bonds and caused the H to disperse in the mineral matrix, the H atoms (or H2 molecules) are sufficiently mobile to return during annealing and reestablish the C-H bonds. Dust grains that condense in a gas-laden environment (outflow of late-stage stars or in dense molecular clouds) probably incorporate the same type of Cn-H entities. Imbedded in and in part bonded to the surrounding mineral matrix, the Cn-H entities display C-H stretching bands in the 3.4 micrometer region, but their lower frequency librational modes are so strongly coupled to the lattice modes that they broaden excessively and thus become unobservable.
Freund, Friedemann↗