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 language | English |
|---|---|
| Pages (from-to) | 947-952 |
| Number of pages | 6 |
| Journal | Journal of Physical Chemistry A |
| Volume | 103 |
| Issue number | 7 |
| Publication status | Published - 1999 |
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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 journal › Article
}
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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UR - http://www.scopus.com/inward/citedby.url?scp=0011928889&partnerID=8YFLogxK
M3 - Article
VL - 103
SP - 947
EP - 952
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 7
ER -