A coupled cluster study of the 11A1g and 11B2u states of benzene

被引:69
作者
Christiansen, O
Stanton, JF
Gauss, J
机构
[1] Aarhus Univ, Dept Chem, DK-8000 Aarhus, Denmark
[2] Univ Texas, Inst Theoret Chem, Dept Chem, Austin, TX 78712 USA
[3] Univ Texas, Inst Theoret Chem, Dept Biochem, Austin, TX 78712 USA
[4] Univ Mainz, Inst Phys Chem, D-55099 Mainz, Germany
关键词
D O I
10.1063/1.475801
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 theoretical investigation of the equilibrium structures and harmonic frequencies of the 1 (1)A(1g) and 1 B-1(2u) states of benzene is presented, The performance of coupled cluster singles (CCS), the recently proposed CC2 model, and coupled cluster singles and doubles (CCSD) is compared. The CC2 ground and excited states frequencies are a significant improvement of the CCS results and are relatively close to the CCSD results. A comparative analysis of the vibrations in the two electronic states of both C6H6 and C6D6 is presented. The reliability of predicted shifts in harmonic frequencies between the two states and isotopic shifts is estimated on the basis of the convergence in the CCS, CC2, and CCSD hierarchy of models, and through comparison with related theoretical work. The shifts are used in a critical comparison with experiment. Inconsistent experimental assignments have been scrutinized on the basis of the predicted shifts. The complete harmonic force fields are given for both states. (C) 1998 American Institute of Physics. [S0021-9606(98)02910-9].
引用
收藏
页码:3987 / 4001
页数:15
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