A NOTE ON THE ELECTRONIC-STRUCTURE OF O-2-

被引：8

作者：

BORVE, KJ ^{[1
]}

SIEGBAHN, PEM ^{[1
]}

机构：

[1] UNIV STOCKHOLM,INST THEORET PHYS,S-11346 STOCKHOLM,SWEDEN

来源：

THEORETICA CHIMICA ACTA | 1990年 / 77卷 / 06期

关键词：

Electronic structure; Gas phase O[!sub]2[!/sub][!sup]-[!/sup; Rydberg states;

D O I：

10.1007/BF01374531

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 electronic spectrum of O2- is reinvestigated using CASSCF and CI methods. In particular, a previously noted curious flattening of the A2Πu curve has been studied in detail. The present analysis disagrees with the previous one where this flattening was found to be a result of an avoided curve crossing between a valence and a Rydberg state of O2-. A simple procedure is suggested to determine whether a wavefunction is of real Rydberg character or if the bound character of the state is just an artefact of the calculation. © 1990 Springer-Verlag.

引用

页码：409 / 413

页数：5

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