On the propensity rules for inelastic NH3–rare gas collisions
- 15 December 1995
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 103 (23) , 10001-10004
- https://doi.org/10.1063/1.469903
Abstract
The observed and ab initio calculated propensity rules for collisions of NH3 with rare gas atoms are found to be in reasonable agreement for NH3–Ar, whereas for NH3–He they show large discrepancies. In order to examine these discrepancies we have calculated state‐to‐state integral cross sections for collisions of NH3 with He using the close coupling method. The NH3–He interaction potential has been obtained from SCF calculations, augmented by a multipole‐expanded damped dispersion energy. Our calculations show that the discrepancies can be accounted for if the cross sections are corrected for the imperfect initial state preparation in the experiment. They also clarify why the discrepancies do not occur to the same extent for NH3–Ar. After comparing our new theoretical results with the experimental data we found that for one experimental cross section for NH3–He the earlier assignment must be corrected.Keywords
This publication has 20 references indexed in Scilit:
- Close coupling results for inelastic collisions of NH3 and Ar. A stringent test of a spectroscopic potentialChemical Physics Letters, 1994
- Erratum: Close coupling calculations on rotational excitation and inversion of NH3 by collisions with Ar [J. Chem. Phys. 97, 6460 (1992)]The Journal of Chemical Physics, 1994
- Many-body perturbation theory of frequency-dependent polarizabilities and van der Waals coefficients: Application to H2O–H2O and Ar–NH3The Journal of Chemical Physics, 1992
- State-to-state cross sections for rotational excitation of ortho- and para-NH3 by ArChemical Physics, 1992
- State-to-state cross sections for rotational excitation of ortho- and para-NH3 by He and H2Chemical Physics, 1991
- The rotational excitation of NH3 by ortho- and para-H2Journal of the Chemical Society, Faraday Transactions, 1990
- Rotational excitation of para-NH3by para-H2Journal of Physics B: Atomic and Molecular Physics, 1987
- MBPT studies of van der Waals moleculesMolecular Physics, 1986
- Rotational excitation of ortho-NH3by para-H2Journal of Physics B: Atomic and Molecular Physics, 1986
- Propensity rules for rotationally inelastic collisions of symmetric top molecules or linear polyatomic molecules with structureless atomsThe Journal of Chemical Physics, 1982