Overview of reduced dimensionality quantum approaches to reactive scattering

被引:40
作者
Bowman, JM
机构
[1] Emory Univ, Dept Chem, Atlanta, GA 30322 USA
[2] Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA
关键词
reaction dynamics; reduced dimensionality; resonances; van der Waals interactions;
D O I
10.1007/s00214-002-0359-5
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
In this overview I discuss recent advances as well as outstanding issues in reduced dimensionality quantum approaches to reactive scattering. "Reduced dimensionality" in the present context signifies treating a subset of all degrees of freedom (the most strongly coupled ones) by rigorous quantum methods and treating the remaining (weakly coupled) degrees of freedom by a variety of approximate methods, ranging from simple, so-called energy shifts to more elaborate adiabatic treatments. The most widely used example of this approach is termed "J-shifting", and this overview will concentrate on this method and discuss its application and generalization to both "direct" and "complex" reactions, exemplified by O(P-3) + HCl and O(D-1) + HCl, respectively. In addition, for O(P-3) + HCI, resonances in the tunneling region, due to van der Waals wells, are discussed and their challenge to reduced dimensionality methods is stressed. Another new aspect of the reduced dimensionality treatment of polyatomic reactions is the need to describe anharmonicity in a consistent fashion. This is exemplified by the H + CH4 reaction.
引用
收藏
页码:125 / 133
页数:9
相关论文
共 67 条