Publication Abstracts

Chapman and Green 1977

Chapman, S., and S. Green, 1977: Rotational excitation of linear molecules by collisions with atoms: Comparison of classical and quantum methods. J. Chem. Phys., 67, 2317-2331, doi:10.1063/1.435067.

Exact quantum results for the rotational excitation of rigid linear molecules by collisions with atoms are compared with classical trajectory results. The systems studied are CO-He, CS-H2, OCS-H2, HCl-He, and HCl-Ar at collision energies up to 500 /cm. Total cross sections and state to state rate constants are compared. The classical results are found to be in good agreement with the quantum results on the average. Differences arising from the existence of purely quantum effects are clearly evident, but consistent and predictable. Two methods of extracting state selective information from moments of the classical distribution are examined and found to be less reliable than the usual histogram method. In conjunction with previous comparisons of classical and quantum results these calculations provide a useful measure of the limitations and reliability of classical trajectories.

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BibTeX Citation

@article{ch01200l,
  author={Chapman, S. and Green, S.},
  title={Rotational excitation of linear molecules by collisions with atoms: Comparison of classical and quantum methods},
  year={1977},
  journal={Journal of Chemical Physics},
  volume={67},
  pages={2317--2331},
  doi={10.1063/1.435067},
}

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RIS Citation

TY  - JOUR
ID  - ch01200l
AU  - Chapman, S.
AU  - Green, S.
PY  - 1977
TI  - Rotational excitation of linear molecules by collisions with atoms: Comparison of classical and quantum methods
JA  - J. Chem. Phys.
JO  - Journal of Chemical Physics
VL  - 67
SP  - 2317
EP  - 2331
DO  - 10.1063/1.435067
ER  -

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