AN ABINITIO STUDY OF THE ELECTRON-AFFINITY OF O2

被引：28

作者：

GONZALEZLUQUE, R ^{[1
]}

MERCHAN, M ^{[1
]}

FULSCHER, MP ^{[1
]}

ROOS, BO ^{[1
]}

机构：

[1] CHEM CTR LUND,DEPT THEORET CHEM,S-22100 LUND,SWEDEN

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 204卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(93)90017-U

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：

Coupled pair functional, multiconfigurational second-order perturbation theory, and multireference CI methods have been applied in a calculation of the electron affinity of the oxygen molecule. The convergence of the theoretical result has been checked with respect to a systematic expansion of the one-electron basis and the multireference CI wavefunction. The best calculated value, 0.39 eV, is 0.06 eV smaller than the recent experimental value 0.45+/-0.01 eV.

引用

页码：323 / 332

页数：10

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