On the vertical excitation energy of cyclopentadiene

被引：63

作者：

Bomble, YJ ^{[1
]}

Sattelmeyer, KW

Stanton, JF

Gauss, J

机构：

[1] Univ Texas, Inst Theoret Chem, Dept Chem, Austin, TX 78712 USA

[2] Univ Texas, Inst Theoret Chem, Dept Biochem, Austin, TX 78712 USA

[3] Univ Mainz, Inst Phys Chem, D-55099 Mainz, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2004年 / 121卷 / 11期

关键词：

D O I：

10.1063/1.1780159

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 vertical excitation energy for the lowest valence pi-->pi* transition of cyclopentadiene is investigated. Using a combination of high-level theoretical methods and spectroscopic simulations, the vertical separation at the ground state geometry is estimated to be 5.43+/-0.05 eV. This value is intermediate between those calculated with coupled-cluster and multireference perturbation theory methods and is about 0.13 eV higher than the observed maximum in the absorption profile. (C) 2004 American Institute of Physics.

引用

页码：5236 / 5240

页数：5

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