POTENTIAL-ENERGY CURVES OF THE GROUND, EXCITED, AND IONIZED STATES OF AR-2 STUDIED BY THE SYMMETRY ADAPTED CLUSTER-CONFIGURATION INTERACTION THEORY

被引：33

作者：

MIZUKAMI, Y

NAKATSUJI, H

机构：

[1] Division of Molecular Engineering, Graduate School of Engineering, Kyoto University

[2] Department of Synthetic Chemistry, Faculty of Engineering, Kyoto University

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 92卷 / 10期

关键词：

D O I：

10.1063/1.458329

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：

Symmetry adapted cluster-configuration interaction theory is applied to the calculation of potential energy curves for the ground, excited, and ionized states of Ar2. The excited states studied here dissociate into Ar(3p6) + Ar(3p54s1) and Ar(3p6) + Ar(3p54p1). Spin-orbit coupling is included by a semiempirical method. The present results, especially for the 4s Rydberg states, compare very well with the experimental results of absorption and emission spectra. Some new assignments of the observed spectra are given, particularly for excitations from bound excited states of Ar2. © 1990 American Institute of Physics.

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页码：6084 / 6092

页数：9

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