The method of Gaussian weighted trajectories. III. An adiabaticity correction proposal

被引:59
作者
Bonnet, L. [1 ]
机构
[1] Univ Bordeaux 1, Inst Mol Sci, F-33405 Talence, France
关键词
D O I
10.1063/1.2827134
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The addition of an adiabaticity correction (AC) to the Gaussian weighted trajectory (GWT) method and its normalized version (GWT-N) is suggested. This correction simply consists in omitting vibrationally adiabatic nonreactive trajectories in the calculations of final attributes. For triatomic exchange reactions, these trajectories satisfy the criterion Omega not much larger than h, where Omega is a vibrational action defined by Omega=integral(infinity)(-infinity)dt(pr-p(0)r(0)), r being the reagent diatom bond length, p its conjugate momentum, and r(0) and p(0) the corresponding variables for the unperturbed diatom (Omega/h bears some analogy with the semiclassical elastic scattering phase shift). The resulting GWT-AC and GWT-ACN methods are applied to the recently studied H++H-2 and H++D-2 reactions and the agreement between their predictions and those of exact quantum scattering calculations is found to be much better than for the initial GWT and GWT-N methods. The GWT-AC method, however, appears to be the most accurate one for the processes considered, in particular, the H++D-2 reaction. (C) 2008 American Institute of Physics.
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页数:7
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