A VIBRATIONAL POTENTIAL FUNCTION FOR MOLECULAR-DYNAMICS SIMULATION OFBUCKMINSTERFULLERENE

Authors
PROCACCI P CARDINI G SALVI PR MARCONI G
Citation
P. Procacci et al., A VIBRATIONAL POTENTIAL FUNCTION FOR MOLECULAR-DYNAMICS SIMULATION OFBUCKMINSTERFULLERENE, Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals, 230, 1993, pp. 315-321
Citations number
16
Categorie Soggetti
Crystallography
Journal title
Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals → ACNP
ISSN journal
1058725X
Volume
230
Year of publication
1993
Pages
315 - 321
Database
ISI
SICI code
1058-725X(1993)230:<315:AVPFFM>2.0.ZU;2-C
Abstract
A vibrational potential function is proposed for Buckminsterfullerene (C60) in terms of stretching, bending and torsional coordinates. Good agreement of calculated with experimental frequencies is found. On the basis of this potential function a molecular dynamics study of C60 is performed with simulation of the Raman spectrum.