Time-dependent density functional theory study of absorption spectra of metallocenes

被引：51

作者：

Li, Yong L. ^{[4
]}

Han, Lei ^{[3
]}

Mei, Ye ^{[2
]}

Zhang, John Z. H. ^{[1
,2
]}

机构：

[1] NYU, Dept Chem, New York, NY 10003 USA

[2] E China Normal Univ, Dept Phys, State Key Lab Precis Spect, Shanghai 200062, Peoples R China

[3] Chinese Acad Sci, Shanghai Inst Organ Chem, Shanghai 200032, Peoples R China

[4] Nanjing Univ, Sch Chem & Chem Engn, Nanjing 210093, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 482卷 / 4-6期

基金：

中国国家自然科学基金;

关键词：

GAUSSIAN-BASIS SETS; GENERALIZED GRADIENT APPROXIMATION; TRANSITION-METAL-COMPLEXES; EXCITATION-ENERGIES; MOLECULAR-STRUCTURE; EXCITED-STATES; ATOMS LI; FERROCENE; EXCHANGE; TDDFT;

D O I：

10.1016/j.cplett.2009.10.026

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：

Extensive TDDFT calculations with various combinations of functionals are carried out to compute low-lying excited states of ferrocene. The combined functional and basis set approach TD-PBE0/6-311++G(d,p) is found to be well-behaved in the calculation of excited states. This choice of functional/basis set can give correct ground-state geometries, excitation energies, absorption spectra, and correct symmetry sequence of low level unoccupied molecular orbitals. This method is applied to the calculation of excitation energies of bis(benzene) chromium and four derivatives of ferrocene and the results are accurate within 0.3 eV. The current study implies that the combination TD-PBE0/6-311++G(d,p) can be used to compute excited state properties of other transition metal complexes. (C) 2009 Elsevier B. V. All rights reserved.

引用

页码：217 / 222

页数：6

共 47 条

[1] Toward reliable density functional methods without adjustable parameters: The PBE0 model [J].