BOND LENGTH, DIPOLE-MOMENT, AND HARMONIC FREQUENCY OF CO

被引:30
作者
BARNES, LA
LIU, BW
LINDH, R
机构
[1] ELORET INST,PALO ALTO,CA 94303
[2] IBM CORP,DIV RES,ALMADEN RES CTR,SAN JOSE,CA 95120
[3] UNIV LUND,DEPT THEORET CHEM,S-22101 LUND,SWEDEN
关键词
D O I
10.1063/1.464025
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
A detailed comparison of some properties of CO is given, at the modified coupled-pair functional, single and double excitation coupled-cluster (CCSD), and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), using a variety of basis sets. With very large one-particle basis sets, the CCSD(T) method gives excellent results for the bond distance, dipole moment, and harmonic frequency of CO. In a [6s 5p 4d 3f 2g 1h] + (1s 1p 1d) basis set, the bond distance is about 0.005a0 too large, the dipole moment about 0.005 a.u. too small, and the frequency about 6 cm-1 too small, when compared with experimental results.
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页码:3972 / 3977
页数:6
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