Ab initio study of the structure of aniline in the S1 and S2 ππ states

被引：14

作者：

Drougas, E

Philis, JG ^{[1
]}

Kosmas, AM

机构：

[1] Univ Ioannina, Dept Chem, Chem Phys Lab, GR-45110 Ioannina, Greece

[2] Univ Ioannina, Dept Phys, Atom & Mol Phys Lab, GR-45110 Ioannina, Greece

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2006年 / 758卷 / 01期

关键词：

aniline; excited states structure; ab initio calculations;

D O I：

10.1016/j.theochem.2005.06.006

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 CIS level of theory combined with several basis sets were performed to elucidate the geometry of the two lowest pi pi* singlet states of aniline. A global picture emerges from this study. The 6-31 + + G* basis set was the only one to give convergence for the S-1 and S-2 states while, for example, the CIS/6-31G* results refer to the S-2 state and the S, optimization does not converge. Aniline in the S, state is quinoidal; in the S2 state the ring expands relative to the ground state. Planar geometry is predicted for both states. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：17 / 20

页数：4

共 29 条

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