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Journal of Computational Chemistry

Volumn 23, Issue 9, 2002, Pages 895-910

Quantum chemical calculation of vibrational spectra of large molecules - Raman and IR spectra for Buckminsterfullerene

(4) Neugebauer, Johannes a Reiher, Markus a Kind, Carsten a Hess, Bernd A a

a UNIVERSITY OF ERLANGEN NUREMBERG (Germany)

Author keywords

Fullerene; Infrared intensities; Parallel computation; Quantum chemistry; Raman intensities; Vibrational spectroscopy

Indexed keywords

APPROXIMATION THEORY; DEGREES OF FREEDOM (MECHANICS); DIFFERENTIATION (CALCULUS); ELECTRONIC STRUCTURE; FULLERENES; INFRARED SPECTROSCOPY; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; MOLECULES; PARALLEL PROCESSING SYSTEMS; PROBABILITY DENSITY FUNCTION; RAMAN SCATTERING;

ANALYTICAL GRADIENTS; DIPOLE MOMENTS; DOUBLE HARMONIC APPROXIMATION; DYNAMIC POLARIZABILITIES; HARMONIC FORCE FIELDS; INFRARED INTENSITIES; QUANTUM CHEMISTRY; RAMAN INTENSITIES; VIBRATIONAL FREQUENCIES; VIBRATIONAL SPECTROSCOPY;

QUANTUM THEORY;

EID: 0037099974 PISSN: 01928651 EISSN: None Source Type: Journal
DOI: 10.1002/jcc.10089 Document Type: Article

Times cited : (501)

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