Ks. Bradley et al., Wave packet methods for the direct calculation of energy-transfer moments in molecular collisions, J PHYS CH A, 103(7), 1999, pp. 947-952
We present a new wave packet based theory for the direct calculation of ene
rgy-transfer moments in molecular collision processes. This theory does not
contain any explicit reference to final state information associated with
the collision dynamics, thereby avoiding the need for determining vibration
-rotation bound states (other than the initial state) for the molecules und
ergoing collision and also avoiding the calculation of state-to-state trans
ition probabilities. The theory applies to energy-transfer moments of any o
rder, and it generates moments for a wide range of translational energies i
n a single calculation. Two applications of the theory are made that demons
trate its viability; one is to collinear He + H-2 and the other to collinea
r He + CS2 (with two active vibrational modes in CS2). The results of these
applications agree well with earlier results based on explicit calculation
of transition probabilities.