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
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.