Excited state polarizabilities of conjugated molecules calculated using time dependent density functional theory
نویسندگان
چکیده
منابع مشابه
Excited state polarizabilities of conjugated molecules calculated using time dependent density functional theory
In this paper, time-dependent density functional theory ~TDDFT! calculations of excited state polarizabilities of conjugated molecules are presented. The increase in polarizability upon excitation was obtained by evaluating the dependence of the excitation energy on an applied static electric field. The excitation energy was found to vary quadratically with the field strength. The excess polari...
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The theory and an implementation of the solvent contribution to the cubic response function for the polarizable continuum model for multiconfigurational self-consistent field wave functions is presented. The excited-state polarizability of benzene, para-nitroaniline, and nitrobenzene has been obtained from the double residue of the cubic response function calculated in the presence of an aceton...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2001
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1415085