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

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

Research output: Contribution to journalArticle

5 Citations (Scopus)

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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molecular collisions
Wave packets
wave packets
Energy transfer
energy transfer
moments
transition probabilities
collisions
viability
vibration mode
vibration
Molecules
molecules
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Wave Packet Methods for the Direct Calculation of Energy-Transfer Moments in Molecular Collisions. / Bradley, Kimberly S.; Schatz, George C; Balint-Kurti, Gabriel G.

In: Journal of Physical Chemistry A, Vol. 103, No. 7, 1999, p. 947-952.

Research output: Contribution to journalArticle

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