Digitale Medien
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
108 (1998), S. 2903-2911
ISSN:
1089-7690
Quelle:
AIP Digital Archive
Thema:
Physik
,
Chemie und Pharmazie
Notizen:
The problem of resonant vibration–vibration (V–V) energy transfer in liquids is explored within a simple model in order to compare two calculational methods. Two bromine diatomics are constrained to move between two fixed argon solvent atoms in one dimension. The time-dependent probability for the transfer of a vibrational excitation between the bromine diatomics is computed semiclassically. The results of single-trajectory molecular dynamics methods are compared with those of multiple-trajectory surface hopping methods. It is found that the two methods give similar results, indicating that the simpler single-trajectory method adequately describes the resonant V to V transfer process. The proximity of the nearly degenerate potential energy surfaces leads to a phase coherence time that exceeds the time required for the transition probability to saturate for this model. As a result, the transition probability remains a nonlinear function of time, and this precludes the extraction of a rate constant from the slope of the resonant V–V transition probability curve for this simple one-dimensional model. © 1998 American Institute of Physics.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1063/1.475678
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