SPECTROSCOPIC PROPERTIES OF LOW-LYING ELECTRONIC STATES OF AU2

被引：43

作者：

DAS, KK

BALASUBRAMANIAN, K

机构：

[1] Department of Chemistry, Arizona State University, Tempe

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 1990年 / 140卷 / 02期

关键词：

D O I：

10.1016/0022-2852(90)90141-C

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

Complete active space MCSCF (CASSCF)/first-order configuration interaction (FOCI)/multireference singles + doubles CI (MRSDCI)/relativistic CI (RCI) calculations are carried out on 24 electronic states of Au2. The potential energy surfaces of these states are reported. These calculations facilitate the assignments of two known bands and predict a number of electronic transitions which are yet to be observed. The spin-orbit splitting of many of these electronic states is found to be significantly large. © 1990.

引用

页码：280 / 294

页数：15

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