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Theoretical study of the interaction CuCO+ with Ar

被引：1
作者：
Braga, M
Almeida, AL
Taft, CA
机构：
[1] CTR BRASILEIRO PESQUISAS FIS, BR-22290 RIO DE JANEIRO, BRAZIL
[2] CHALMERS UNIV TECHNOL, DEPT PHYS CHEM, S-41296 GOTHENBURG, SWEDEN
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1996年 / 362卷 / 03期
关键词：
argon; cluster; CuCO+; rare gas-metal ion interaction;
D O I：
10.1016/0166-1280(95)04413-2
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：
Ab initio calculations at the Hartree-Fock level and including correlation effects using the modified coupled-pair functional method have been performed in order to investigate the bonding interactions in the ArCuCO+ and CuCOAr+ clusters, Only ArCuCO+ is bound, and the inclusion of correlation effects in this cluster considerably increases the binding energy.
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页码：359 / 363
页数：5
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