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

Kimberly S. Bradley, George C Schatz, Gabriel G. Balint-Kurti

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Abstract

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.

Original languageEnglish
Pages (from-to)947-952
Number of pages6
JournalJournal of Physical Chemistry A
Volume103
Issue number7
Publication statusPublished - 1999

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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