TY - JOUR

T1 - Wave Packet Methods for the Direct Calculation of Energy-Transfer Moments in Molecular Collisions

AU - Bradley, Kimberly S.

AU - Schatz, George C

AU - Balint-Kurti, Gabriel G.

PY - 1999

Y1 - 1999

N2 - We present a new wave packet based theory for the direct calculation of energy-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 undergoing collision and also avoiding the calculation of state-to-state transition probabilities. The theory applies to energy-transfer moments of any order, and it generates moments for a wide range of translational energies in a single calculation. Two applications of the theory are made that demonstrate its viability; one is to collinear He + H2 and the other to collinear 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.

AB - We present a new wave packet based theory for the direct calculation of energy-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 undergoing collision and also avoiding the calculation of state-to-state transition probabilities. The theory applies to energy-transfer moments of any order, and it generates moments for a wide range of translational energies in a single calculation. Two applications of the theory are made that demonstrate its viability; one is to collinear He + H2 and the other to collinear 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.

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M3 - Article

AN - SCOPUS:0011928889

VL - 103

SP - 947

EP - 952

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 7

ER -