• DOI:10.1063/1.3699203
• Corpus ID: 96005192

A comparative study of the low energy HD+o-/p-H2 rotational excitation/de-excitation collisions and elastic scattering

@article{Sultanov2011ACS,
  title={A comparative study of the low energy HD+o-/p-H2 rotational excitation/de-excitation collisions and elastic scattering},
  author={Renat A. Sultanov and Dennis C. Guster and Sadhan K. Adhikari},
  journal={AIP Advances},
  year={2011},
  volume={2},
  pages={012181}
}

• R. Sultanov, D. Guster, S. Adhikari
• Published 10 November 2011
• Physics, Chemistry
• AIP Advances

The Diep and Johnson (DJ) H2-H2 potential energy surface (PES) obtained from the first principles [P. Diep, K. Johnson, J. Chem. Phys. 113, 3480 (2000); P. Diep, K. Johnson, J. Chem. Phys. 114, 222 (2000)], has been adjusted through appropriate rotation of the three-dimensional coordinate system and applied to low-temperature (T < 300 K) HD+o-/p-H2 collisions of astrophysical interest. A non-reactive quantum mechanical close-coupling method is used to carry out the computation for the total rotational state-to-state cross sections σj1j2→j1′j2′(e) and corresponding thermal rate coefficients kj1j2→j1′j2′(T). A rather satisfactory agreement has been obtained between our results computed with the modified DJ PES and with the newer H4 PES [A. I. Boothroyd, P. G. Martin, W. J. Keogh, M. J. Peterson, J. Chem. Phys. 116, 666 (2002)], which is also applied in this work. A comparative study with previous results is presented and discussed. Significant differences have been obtained for few specific rotational trans...