Article ID Journal Published Year Pages File Type
5394648 Computational and Theoretical Chemistry 2012 8 Pages PDF
Abstract
► Long- range multipolar coefficients have been calculated for O(3P) + OH, S(3P) + OH and N(4S) + OH reactions. ► 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. ► Avoided or true crossings arise among the states and give rise to complex potential behaviors. ► 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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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