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Time‐dependent density functional theory simulation of hyper‐Raman spectra
Author(s) -
Quinet Olivier,
Champagne Benoît,
Van Gisbergen Stan J. A.
Publication year - 2005
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.20797
Subject(s) - hyperpolarizability , density functional theory , raman spectroscopy , distortion (music) , time dependent density functional theory , computational chemistry , quantum mechanics , molecular physics , physics , quantum , derivative (finance) , local density approximation , molecular dynamics , statistical physics , chemistry , molecule , amplifier , optoelectronics , cmos , polarizability , financial economics , economics
Hyper‐Raman spectra of several small systems have been simulated at the time‐dependent density functional theory level of approximation and compared with their time‐dependent Hartree–Fock analogues to address the effects of electron correlation. A numerical finite distortion scheme has been used to evaluate the first order‐derivative of the dynamic first hyperpolarizability with respect to vibrational normal mode coordinates. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006