SIMULATIONS OF KRYPTON MATRIX EFFECTS ON THE ELECTRONIC-SPECTRUM OF NA-2

被引：15
|
作者：
NEMUKHIN, AV
GRIGORENKO, BL
SERGEEV, GB
机构：
[1] Department of Chemistry, Moscow State University, Moscow
来源：
CANADIAN JOURNAL OF PHYSICS | 1994年 / 72卷 / 11-12期
关键词：
D O I：
10.1139/p94-119
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
A model for calculation of spectral shifts in small molecules due to matrix environments is developed. The approach is based on the one-electron approximation and combines methods of ab initio quantum chemistry, density functional theory, and molecular dynamics simulations. Applications to Na2Kr62 heteroclusters demonstrate that the model is capable of reproducing spectral shifts of opposite sign for the experimentally studied A-X and B-X transitions in Na-2 trapped inside the Kr matrix.
引用
收藏
页码：909 / 912
页数：4
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