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Excess polarizabilities upon excitation from the ground state to the first dipole‐allowed excited state of diphenylpolyenes
Author(s) -
Ye J. F.,
Chen H.,
Note R.,
Mizuseki H.,
Kawazoe Y.
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21361
Subject(s) - polarizability , excited state , dipole , ground state , excitation , chemistry , atomic physics , density functional theory , state (computer science) , molecular physics , molecule , computational chemistry , physics , quantum mechanics , organic chemistry , algorithm , computer science
This paper discusses the excess polarizabilities upon excitation from the ground state to the first dipole‐allowed excited state ( S 1 ) of diphenylpolyenes by using the time‐dependent density functional theory. Two hybrid exchange‐correlation (xc) potentials Becke‐3 Lee‐Yang‐Parr (B3LYP) and Perdew‐Burke‐Ernzerhof (PBE1PBE) were employed. Our calculations indicate that the magnitude of the excess polarizability will decrease while the molecule evolves from the unrelaxed S 1 state to the relaxed S 1 state. This decreasing trend is found to be independent of substituents, though substituents can change the value of the excess polarizability. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007