Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model

被引：1126

作者：

Scalmani, G ^{[1
]}

Frisch, MJ

Mennucci, B

Tomasi, J

Cammi, R

Barone, V

机构：

[1] Gaussian Inc, Wallingford, CT 06492 USA

[2] Univ Pisa, Dipartimento Chim, I-56126 Pisa, Italy

[3] Univ Parma, Dipartimento Chim, I-43100 Parma, Italy

[4] Univ Naples Federico II, Dipartimento Chim, Complesso Univ Monte Santangelo, I-80126 Naples, Italy

来源：

JOURNAL OF CHEMICAL PHYSICS | 2006年 / 124卷 / 09期

关键词：

D O I：

10.1063/1.2173258

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：

In this paper we present the theory and implementation of analytic derivatives of time-dependent density functional theory (TDDFT) excited states energies, both in vacuo and including solvent effects by means of the polarizable continuum model. The method is applied to two case studies: p-nitroaniline and 4-(dimethyl)aminobenzonitrile. For both molecules PCM-TDDFT is shown to be successful in supporting the analysis of experimental data with useful insights for a better understanding of photophysical and photochemical pathways in solution. (c) 2006 American Institute of Physics.

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页数：15

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