调和半经典力学与玻姆力学：IV. 多表面动力学。

Reconciling semiclassical and Bohmian mechanics: IV. Multisurface dynamics.

作者信息

Poirier Bill, Parlant Gérard

机构信息

Department of Chemistry and Biochemistry, Texas Tech University, Box 41061, Lubbock, Texas 79409-1061, USA.

出版信息

J Phys Chem A. 2007 Oct 18;111(41):10400-8. doi: 10.1021/jp0731349. Epub 2007 Sep 22.

DOI:10.1021/jp0731349

PMID:17887734

Abstract

In previous articles (J. Chem. Phys. 2004, 121, 4501; 2006, 124, 034115; 2006, 124, 034116) a bipolar counter-propagating wave decomposition, Psi = Psi+ + Psi-, was presented for stationary states Psi of the one-dimensional Schrödinger equation, such that the components Psi+/- approach their semiclassical WKB analogs in the large action limit. The corresponding bipolar quantum trajectories are classical-like and well-behaved, even when Psi has many nodes or is wildly oscillatory. In this paper, the method is generalized for multisurface scattering applications and applied to several benchmark problems. A natural connection is established between intersurface transitions and (+ <--> -) transitions.

摘要

在之前的文章中（《化学物理杂志》2004年，第121卷，第4501页；2006年，第124卷，第034115页；2006年，第124卷，第034116页），针对一维薛定谔方程的定态波函数Ψ，提出了一种双极反向传播波分解，即Ψ = Ψ⁺ + Ψ⁻，使得在大作用量极限下，分量Ψ⁺/⁻趋近于它们的半经典WKB类似物。相应的双极量子轨迹具有类经典且行为良好的特点，即使Ψ有许多节点或剧烈振荡时也是如此。在本文中，该方法被推广到多表面散射应用，并应用于几个基准问题。在表面间跃迁和（⁺ ↔ ⁻）跃迁之间建立了自然的联系。