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Density functional study of the infrared vibrational spectra of C70

✍ Scribed by R. Eric Stratmann; Gustavo E. Scuseria; Michael J. Frisch

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
218 KB
Volume
29
Category
Article
ISSN
0377-0486

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✦ Synopsis

The harmonic vibrational spectrum of was calculated using density functional theory at the B3LYP and LDA C 70 levels using both 6-31G* and 3-21G basis sets in symmetry. The calculations were performed analytically by D 5h 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.

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