Angle and bond-length dependent C6 coefficients for H2 interacting with H,Li, Be and rare gas atoms |
| |
| Authors: | Ajit J Thakkar Zhe-Ming Hu Claudio E Chuaqui J Scott Carley Robert J LeRoy |
| |
| Institution: | (1) Centre of Excellence for Molecular and Interfacial Dynamics Department of Chemistry, University of New Brunswick, E3B 5A3 Fredericton, New Brunswick, Canada;(2) Centre of Excellence for Molecular and Interfacial Dynamics Guelph-Waterloo Centre for Graduate Work in Chemistry, University of Waterloo, N2L 3G1 Waterloo, Ontario, Canada;(3) Present address: Department of Chemistry, McGill University, H3A 2K6 Montréal, Québec, Canada |
| |
| Abstract: | Summary Accurate new C6 dispersion energy coefficients, and their dependence on the diatom orientation and bond length, are calculated for molecular hydrogen interacting with an atom of H, Li, Be, He, Ne, Ar, Kr or Xe. They are generated from accurateab initio pseudo dipole oscillator strength distributions (DOSD) for H2, H, He and Be, and reliable semiempirical ones for Li, Ne, Ar, Kr and Xe. Compact power series expansions for the diatom bond-length dependence of these coefficients, suitable for incorporation into representations of full potential energy surfaces for these systems, are determined and assessed. |
| |
| Keywords: | C6 Dispersion energy H2-(rare gas) H2 Li H2 Be H2 H |
| 本文献已被 SpringerLink 等数据库收录！ |
|
