A dressed TDDFT treatment of the 2Ag states of butadiene and hexatriene

被引:190
作者
Cave, RJ
Zhang, F
Maitra, NT
Burke, K
机构
[1] Harvey Mudd Coll, Dept Chem, Claremont, CA 91711 USA
[2] Rutgers State Univ, Dept Chem & Chem Biol, Piscataway, NJ 08554 USA
基金
美国国家科学基金会;
关键词
D O I
10.1016/j.cplett.2004.03.051
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 nature and energetics of the low-lying singlet states of polyenes have presented significant challenges for electronic structure methods. This is particularly true for conventional implementations of time-dependent density functional theory (TDDFT), which, because of their use of the adiabatic approximation, have difficulty in describing states of 'doubly-excited character'. We show that use of our recently developed 'Dressed TDDFT' approach provides a compact and accurate method for treating these doubly excited states, by use of a frequency-dependent exchange-correlation kernel. We present results for the vertical absorption energy for the 2(1)A(g) states of butadiene and hexatriene, and the vertical fluorescence and 0-0 transitions for the 2(1)A(g) state of butadiene. (C) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码:39 / 42
页数:4
相关论文
共 23 条
[1]  
[Anonymous], PERTURBATION THEORY
[2]   LOWEST ENERGY EXCITED SINGLET-STATE OF ISOLATED CIS-HEXATRIENE [J].
BUMA, WJ ;
KOHLER, BE ;
SONG, K .
JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (10) :6367-6376
[3]  
CASIDA ME, 1996, RECENT DEV APPL MODE, P391
[4]   THEORETICAL INVESTIGATION OF SEVERAL LOW-LYING STATES OF TRANS, TRANS-1,3,5-HEXATRIENE [J].
CAVE, RJ ;
DAVIDSON, ER .
JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (03) :614-620
[5]   A THEORETICAL INVESTIGATION OF SOME LOW-LYING SINGLET-STATES OF 1,3-BUTADIENE [J].
CAVE, RJ ;
DAVIDSON, ER .
JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (17) :4481-4490
[6]  
FRISCH MJ, 2001, GAUSSIAN 98 REVISION
[7]   2-PHOTON ABSORPTION STUDY OF 1,3,5-HEXATRIENE BY CARS AND CSRS [J].
FUJII, T ;
KAMATA, A ;
SHIMIZU, M ;
ADACHI, Y ;
MAEDA, S .
CHEMICAL PHYSICS LETTERS, 1985, 115 (4-5) :369-372
[8]   CORRELATION-ENERGY FUNCTIONAL AND ITS HIGH-DENSITY LIMIT OBTAINED FROM A COUPLING-CONSTANT PERTURBATION EXPANSION [J].
GORLING, A ;
LEVY, M .
PHYSICAL REVIEW B, 1993, 47 (20) :13105-13113
[9]   A combination of Kohn-Sham density functional theory and multi-reference configuration interaction methods [J].
Grimme, S ;
Waletzke, M .
JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (13) :5645-5655
[10]   MOLECULAR STRUCTURES OF 1,3-BUTADIENE AND 1,3,5-TRANS-HEXATRIENE [J].
HAUGEN, W ;
TRAETTEB.M .
ACTA CHEMICA SCANDINAVICA, 1966, 20 (06) :1726-&