4-DIMENSIONAL QUANTUM DYNAMICS OF THE CH3I/MGO PHOTODISSOCIATION

被引：37

作者：

FANG, JY ^{[1
]}

GUO, H ^{[1
]}

机构：

[1] UNIV TOLEDO,DEPT CHEM,TOLEDO,OH 43606

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 235卷 / 3-4期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(95)00103-B

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 photodissociation of adsorbed methyl iodide on MgO(001) is investigated using a multi-configuration time-dependent Hartree method. The adsorbate is modeled as a pseudo-diatom initially oriented perpendicular to the surface. The dissociation is restricted in a plane and four Cartesian coordinates are used in the calculation. It is shown that the Hartree-based method provides a tractable solution to the four-dimensional problem which is otherwise difficult to treat with a conventional exact quantum method.

引用

页码：341 / 346

页数：6

共 25 条

[1] MOLECULAR-ORIENTATION AND SURFACE-MORPHOLOGY IN METHYL-IODIDE FILMS GROWN ON MGO(100) PROBED BY PHOTODISSOCIATION [J].