TRAJECTORY SURFACE HOPPING STUDY OF THE LI-2(X-1-SIGMA(+)(G)) DISSOCIATION REACTION(LI)

Citation
Ai. Voronin et al., TRAJECTORY SURFACE HOPPING STUDY OF THE LI-2(X-1-SIGMA(+)(G)) DISSOCIATION REACTION(LI), The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(30), 1998, pp. 6057-6062
Citations number
33
Categorie Soggetti
Chemistry Physical
ISSN journal
10895639
Volume
102
Issue
30
Year of publication
1998
Pages
6057 - 6062
Database
ISI
SICI code
1089-5639(1998)102:30<6057:TSHSOT>2.0.ZU;2-2
Abstract
Trajectory surface hopping calculations are reported for the Li + Li-2 (X(1)Sigma(g)(+)) dissociation reaction over the range of translationa l energies 13 less than or equal to E-tr/kcal mol(-1) less than or equ al to 80. Both potential energy surfaces for ground doublet Li-3, whic h have been modeled from the double many-body expansion method (DMBE I II), have been employed in the dynamics calculations. For the initial internal state (upsilon = 0, j = 10), the behavior of the dissociative cross sections as a function of translational energy shows that nonad iabatic effects are important over the whole range of energies studied . Concerning the role of initial vibration, it has been found that, fo r E-tr = 25 kcal mol(-1) and j = 10, the adiabatic dissociative cross sections are enhanced as upsilon increases from 0 to 20, while the non adiabatic ones just slightly increase with the vibrational quantum num ber.