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A theoretical study on vibrational spectra of C84fullerenes: results for C2, D2, and D2disomers1 Dedicated to Professor Keiji Morokuma in celebration of his 65th birthday.1

Authors
Journal
Journal of Molecular Structure THEOCHEM
0166-1280
Publisher
Elsevier
Publication Date
Identifiers
DOI: 10.1016/s0166-1280(98)00431-x
Keywords
  • C84
  • [84]Fullerene
  • Rhf
  • Ir Spectra
Disciplines
  • Mathematics

Abstract

Abstract The C 2, D 2, and D 2d isomers of C 84 fullerene were investigated by ab initio molecular orbital calculations. Optimized geometries, relative stabilities, and vibrational spectra of 11 isomers are determined by Hartree–Fock calculations with STO-3G, 3-21G, and D95V basis sets. For the purpose of an assignment on the C 84 structures, we discussed a way to distinguish a specific isomer by comparing the calculated vibrational spectra.

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