MULTIREFERENCE CI STUDY OF THE ELECTRON-AFFINITY OF C-3

被引：3

作者：

FUENO, H

IKUTA, S

机构：

[1] Computer Center. Tokyo Metropolitan University, Hachioji-shi, Tokyo, 192-03

来源：

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

关键词：

D O I：

10.1016/0009-2614(93)90016-T

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 bond lengths of C3 and C3- are evaluated to be 1.295 and 1.311 angstrom, respectively, using the SDCI method with Davidson's correction. That of C3 is in good agreement with the experimental data, 1.297 angstrom. The electron affinities obtained using the SDCI+Q and MR-SDCI+Q methods are 2.02 and 1.89 eV, respectively. These values are identical with the recent data (2.00 eV) in C3-. obtained by photoelectron spectroscopy.

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页码：320 / 322

页数：3

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