Infrared-active modes of C70

Y. Shinohara, R. Saito, T. Kimura, G. Dresselhaus, M. S. Dresselhaus

Research output: Contribution to journalArticlepeer-review

23 Citations (Scopus)

Abstract

The infrared absorption intensity of a C70 molecule is calculated by a semi-empirical molecular orbital calculation library, mopac93. Geometrical optimization for C70 is obtained by the MNDO and PM3 methods. The calculated molecular vibration frequencies of C70 at the optimized geometry are shifted to higher frequency by about 15.5% compared with the experimental result. The calculated result of the infrared absorption intensity shows that there are only 17 modes which have a large intensity among the 31 infrared-active modes predicted by group theory. A comparison of the intensities of the infrared absorption spectra between theory and experiment is satisfactory.

Original languageEnglish
Pages (from-to)365-370
Number of pages6
JournalChemical Physics Letters
Volume227
Issue number3
DOIs
Publication statusPublished - 1994 Sep 9
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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