Time-dependent density functional theoretical study of low lying excited states of F2

被引：7
|
作者：
Lourderaj, U
Harbola, MK
Sathyamurthy, N [1 ]
机构：
[1] Indian Inst Technol, Dept Chem, Kanpur 208016, Uttar Pradesh, India
[2] Indian Inst Technol, Dept Phys, Kanpur 208016, Uttar Pradesh, India
来源：
CHEMICAL PHYSICS LETTERS | 2002年 / 366卷 / 1-2期
关键词：
D O I：
10.1016/S0009-2614(02)01543-9
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 utility of time-dependent density functional theory (TDDFT) in predicting excitation energies is tested for the low lying excited states of F-2, a system that has posed severe challenges to ab initio quantum theory. It is shown that TDDFT using B3LYP functional predicts the excitation energies in good agreement with experiment. In some cases, the agreement is better than that for the post-Hartree-Fock methods like CASSCF and MRCI. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：88 / 94
页数：7
相关论文
共 50 条
  • [1] Successes and failures of time-dependent density functional theory for the low-lying excited states of chlorophylls
    Dahlbom, MG
    Reimers, JR
    MOLECULAR PHYSICS, 2005, 103 (6-8) : 1057 - 1065
  • [2] Time-dependent density functional theory study of Fe2(CO)9 low-lying electronic excited states
    Bertini, Luca
    Greco, Claudio
    De Gioia, Luca
    Fantucci, Piercarlo
    JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (47): : 12900 - 12907
  • [3] Time-Dependent Density Functional Theory Study on Higher Low-Lying Excited States of Au25(SR)18-
    Ebina, Masanori
    Iwasa, Takeshi
    Harabuchi, Yu
    Taketsugu, Tetsuya
    JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 122 (07): : 4097 - 4104
  • [4] A relativistic time-dependent density functional study of the excited states of the mercury dimer
    Kullie, Ossama
    JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (02):
  • [5] Study of excited states of furan and pyrrole by time-dependent density functional theory
    Burcl, R
    Amos, RD
    Handy, NC
    CHEMICAL PHYSICS LETTERS, 2002, 355 (1-2) : 8 - 18
  • [6] Excited States from Time-Dependent Density Functional Theory
    Elliott, Peter
    Furche, Filipp
    Burke, Kieron
    REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 26, 2009, 26 : 91 - 165
  • [7] A theoretical study of super-excited states of F2
    Zhang Wei-Hua
    He Chun-Long
    Hao Yu-Song
    Mo Yu-Xiang
    Li Jia-Ming
    CHINESE PHYSICS LETTERS, 2007, 24 (05) : 1220 - 1223
  • [8] TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY AND EXCITED-STATES
    GROSS, EKU
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 209 : 112 - PHYS
  • [9] Excited states and time-dependent phenomena in density-functional theory
    Gross, EKU
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1997, 213 : 83 - COMP
  • [10] Theoretical study of fulleropyrrolidines by density functional and time-dependent density functional theory
    Petsalakis, Ioannis D.
    Tagmatarchis, Nikos
    Theodorakopoulos, Giannoula
    JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (38): : 14139 - 14149
12345