Density functional study of the infrared vibrational spectra of C70

The harmonic vibrational spectrum of C70 was calculated using density functional theory at the B3LYP and LDA levels using both 6–31G* and 3–21G basis sets in D5h symmetry. The calculations were performed analytically by solving the coupled‐perturbed Kohn–Sham equations. The calculated vibrational wa...

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Bibliographic Details
Published in:Journal of Raman spectroscopy 1998-06, Vol.29 (6), p.483-487
Main Authors: Stratmann, R. Eric, Scuseria, Gustavo E., Frisch, Michael J.
Format: Article
Language:English
Online Access:Get full text
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Summary:The harmonic vibrational spectrum of C70 was calculated using density functional theory at the B3LYP and LDA levels using both 6–31G* and 3–21G basis sets in D5h symmetry. The calculations were performed analytically by solving the coupled‐perturbed Kohn–Sham equations. The calculated vibrational wavenumbers are in very good agreement with available experimental data. Basis sets including polarization functions are required to describe certain modes accurately. © 1998 John Wiley & Sons, Ltd.
ISSN:0377-0486
1097-4555
DOI:10.1002/(SICI)1097-4555(199806)29:6<483::AID-JRS268>3.0.CO;2-Q