A relationship between Pitzer's acentric factor and the Morse intermolecular potential

Relationship between Pitzer acentric factor and Morse intermolecular potentia

Central potentials for polyatomic molecules. 1 - A survey of morse potentials determined from viscosity and the second virial coefficient

Morse potential function used to approximate pair interaction potential for wide variety of hydrocarbons determined from viscosity and second virial coefficien

Correlation energy of two-electron systems

Correlation energy of two-electron system

Theoretical study of the absorption spectra of the sodium dimer

Absorption of radiation from the sodium dimer molecular states correlating to Na(3s)-Na(3s) is investigated theoretically. Vibrational bound and continuum transitions from the singlet X Sigma-g+ state to the first excited singlet A Sigma-u+ and singlet B Pi-u states and from the triplet a Sigma-u+ state to the first excited triplet b Sigma-g+ and triplet c Pi-g states are studied quantum-mechanically. Theoretical and experimental data are used to characterize the molecular properties taking advantage of knowledge recently obtained from ab initio calculations, spectroscopy, and ultra-cold atom collision studies. The quantum-mechanical calculations are carried out for temperatures in the range from 500 to 3000 K and are compared with previous calculations and measurements where available.Comment: 19 pages, 8 figures, revtex, eps

Theoretical study of the absorption spectra of the lithium dimer

For the lithium dimer we calculate cross sections for absorption of radiation from the vibrational-rotational levels of the ground X [singlet Sigma g +] electronic state to the vibrational levels and continua of the excited A [singlet Sigma u +] and B [singlet Pi u] electronic states. Theoretical and experimental data are used to characterize the molecular properties taking advantage of knowledge recently obtained from photoassociation spectroscopy and ultra-cold atom collision studies. The quantum-mechanical calculations are carried out for temperatures in the range from 1000 to 2000 K and are compared with previous calculations and measurements.Comment: 20 pages, revtex, epsf, 6 fig

Limit on suppression of ionization in metastable neon traps due to long-range anisotropy

This paper investigates the possibility of suppressing the ionization rate in a magnetostatic trap of metastable neon atoms by spin-polarizing the atoms. Suppression of the ionization is critical for the possibility of reaching Bose-Einstein condensation with such atoms. We estimate the relevant long-range interactions for the system, consisting of electric quadrupole-quadrupole and dipole-induced dipole terms, and develop short-range potentials based on the Na_2 singlet and triplet potentials. The auto-ionization widths of the system are also calculated. With these ingredients we calculate the ionization rate for spin-polarized and for spin-isotropic samples, caused by anisotropy of the long-range interactions. We find that spin-polarization may allow for four orders of magnitude suppression of the ionization rate for Ne. The results depend sensitively on a precise knowledge of the interaction potentials, however, pointing out the need for experimental input. The same model gives a suppression ratio close to unity for metastable xenon in accordance with experimental results, due to a much increased anisotropy in this case.Comment: 15 pages including figures, LaTex/RevTex, uses epsfig.st

MEASURES OF THE SMALL CORE-VALENCE AND CORE-CORE CORRELATION ENERGY ERRORS IN THE OPTIMIZED VALENCE CONFIGURATIONS (OVC) METHOD OF DAS AND WAHL

$^{1}$G. Das and A.C. Wahl, J. Chem. Phys. 47, 2934 (1967). $^{2}$D.D. Konowalow and M.L. Olson, J. Chem. Phys. 71, 450 (1979). $^{3}$D.D. Konowalow and J.L. Fish, Chem. Phys. (in press). $^{4}$K.K. Verma, M.E. Koch and W.C. Stwalley, J. Chem. Phys. 78, 3614 (1983). $^{5}$J. Verges, R. Bacis, B. Barakat, P. Carrot, S. Churassy and P. Crozet, Chem. Phys. Lett. 98, 203 (1983).Author Institution: Department of Chemistry, State University of New York at BinghamtonThe OVC version [1] of the multiconfiguration self consistent field approach in ab initio quantum-mechanical computations of small molecules has met with a reasonable measure of success. Even when pushed to the hilt (as we have attempted to do for low-lying states of $Li_{2}$, for example [1]), the OVC scheme gave potential curves which were slightly misshapen ($\omega_{e}$ and $B_{e}$ too small, for example). Effective core potential computations [2] and very refined spectroscopic observations [3,4] help to understand and quantify those small defects