期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 106, 期 3, 页码 599-608出版社
JOHN WILEY & SONS INC
DOI: 10.1002/qua.20797
关键词
TDHF; TDDFT; electron correlation; hyper-Raman
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. (c) 2005 Wiley Periodicals, Inc.
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