Excitation Energies of Zinc Porphyrin in Aqueous Solution Using Long-Range Corrected Time-Dependent Density Functional Theory

被引：58

作者：

Govind, Niranjan ^{[1
]}

Valiev, Marat ^{[1
]}

Jensen, Lasse ^{[2
]}

Kowalski, Karol ^{[1
]}

机构：

[1] Pacific NW Natl Lab, William R Wiley Environm Mol Sci Lab, Richland, WA 99352 USA

[2] Penn State Univ, Dept Chem, University Pk, PA 16802 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2009年 / 113卷 / 21期

关键词：

SYMMETRY-ADAPTED-CLUSTER; EXCITED-STATES; CHARGE-TRANSFER; WAVE-FUNCTION; BASIS-SETS; EXPANSION; EXCHANGE; SPECTRA; SAC; ABSORPTION;

D O I：

10.1021/jp902118k

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：

We Study the low-lying excited states of the zinc porphyrin molecule in aqueous Solution using long-range corrected TDDFT. We report results using the CAM-B3LYP and CAM-PBE0 functionals and compare them with previously reported excited states based on high-level Coupled Cluster (CC) methods. The aqueous environment is treated via a QM/MM approach.

引用

页码：6041 / 6043

页数：3

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