ELECTRON-AFFINITIES OF AG4 AND AU4

被引:18
作者
DAS, KK
BALASUBRAMANIAN, K
机构
[1] Department of Chemistry, Arizona State University, Tempe
关键词
D O I
10.1016/0009-2614(91)90257-A
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
Electron affinities of Ag4 and Au4 as well as Ag3 and Au3 are computed using complete-active space multi-configuration self-consistent field (CAS MCSCF) followed by singles + doubles CI + Q (SDCI + Q) and multi-reference singles + doubles CI + Q (MRSDCI + Q) calculations which included up to 1.2 million configurations. Our computed electron affinities for the tetramers when scaled by a factor 1.3 and 1.35 for Ag4 and Au4, respectively, are in good agreement with the recent experimental values of Smalley and co-workers. The electron affinities of tetramers are found to be considerably smaller than trimers.
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页码:571 / 574
页数:4
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