Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5394648 | Computational and Theoretical Chemistry | 2012 | 8 Pages |
Abstract
⺠Long- range multipolar coefficients have been calculated for O(3P) + OH, S(3P) + OH and N(4S) + OH reactions. ⺠The corresponding 2D asymptotic potential energy surfaces have been built up for the 36 or 16 spin-orbit states of S, O + OH and N + OH, respectively. ⺠Avoided or true crossings arise among the states and give rise to complex potential behaviors. ⺠The ground state potential including or not the spin-orbit splitting has been used to conduct ACCSA dynamics and test the influence of the long-range part of the potential.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Thierry Stoecklin, Béatrice Bussery-Honvault, Pascal Honvault, F. Dayou,