Time-dependent density functional theory simulation of hyper-raman spectra

Olivier Quinet; Benoît Champagne; Stan J A Van Gisbergen

doi:10.1002/qua.20797

Time-dependent density functional theory simulation of hyper-raman spectra

Olivier Quinet, Benoît Champagne, Stan J A Van Gisbergen

Unite de recherche en chimie physique, theorique et structurale

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

Résumé

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.

langue originale	Anglais
Pages (de - à)	599-608
Nombre de pages	10
journal	International Journal of Quantum Chemistry
Volume	106
Numéro de publication	3
Les DOIs	https://doi.org/10.1002/qua.20797
Etat de la publication	Publié - 5 mars 2006

Accès au document

10.1002/qua.20797

Autres fichiers et liens

Link to publication in Scopus

Contient cette citation

@article{6b9688bcccb948408aa3ba5c7bda0269,

title = "Time-dependent density functional theory simulation of hyper-raman spectra",

abstract = "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.",

keywords = "Electron correlation, Hyper-raman, TDDFT, TDHF",

author = "Olivier Quinet and Beno{\^i}t Champagne and {Van Gisbergen}, {Stan J A}",

year = "2006",

month = mar,

day = "5",

doi = "10.1002/qua.20797",

language = "English",

volume = "106",

pages = "599--608",

journal = "International Journal of Quantum Chemistry",

issn = "0020-7608",

publisher = "John Wiley and Sons Inc.",

number = "3",

}

TY - JOUR

T1 - Time-dependent density functional theory simulation of hyper-raman spectra

AU - Quinet, Olivier

AU - Champagne, Benoît

AU - Van Gisbergen, Stan J A

PY - 2006/3/5

Y1 - 2006/3/5

N2 - 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.

AB - 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.

KW - Electron correlation

KW - Hyper-raman

KW - TDDFT

KW - TDHF

UR - http://www.scopus.com/inward/record.url?scp=33645312933&partnerID=8YFLogxK

U2 - 10.1002/qua.20797

DO - 10.1002/qua.20797

M3 - Article

AN - SCOPUS:33645312933

SN - 0020-7608

VL - 106

SP - 599

EP - 608

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 3

ER -

Time-dependent density functional theory simulation of hyper-raman spectra

Résumé

Accès au document

Autres fichiers et liens

Empreinte digitale

Contient cette citation