Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
111 (1999), S. 10787-10793
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
It is shown how the forward–backward (FB) approximation to the semiclassical initial value representation (IVR) can be used to calculate the probability (or cross section) for molecular energy transfer. Specifically, the probability P(ΔEA) for a molecule A to gain (or lose) an amount of internal energy ΔEA by collision with a bath molecule B is given by the Fourier transform of a time correlation function C(t), which is in turn given by a single phase space average over the initial conditions of classical trajectories of the A+B collision system. Application to energy transfer of H2 by collision with He is carried out to demonstrate that the FB-IVR provides a good description of quantum effects in P(ΔEA). © 1999 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.480444
Permalink
|
Location |
Call Number |
Expected |
Availability |