Review on C60S Spectra


  • M. Yunus Department of Physics, IFTM University
  • R. Nizam Department of Physics, IFTM University



Hartree–Fock method, infrared spectra, Raman spectra, C60S


We present the review on infrared and Raman spectra of C60S which have been calculated byvMohd Yunus & Rashid Nizam through the Hartree–Fock method. They found four isomers:bclosed [6,6]C60S, open [6,6]C60S, closed [5,6]C60S, and open [5,6]C60S. The simulated spectrabwere calculated in [13, 14] for closed [5,6]C60S and closed [6,6]C60S isomers, but Hartree–Fockbmethod did not converge for open [5,6]C60S and open [6,6]C60S isomers. The computed spectrum is divided into fourbranges of frequencies for C60S; these are as follows: 0–600 cm-1,600–800 cm-1, 800–1200 cm-1, and 1200–1650 cm-1. The results are analyzed in each range separately. The strong intense lines are revealed in closed [6,6]C60S, rather than in the closed [5,6]C60S isomer for both Raman and IR spectra. The energy barriers equal to 233.2 kJ · mol-1 and 1.2 kJ · mol-1 are obtained in [13, 14] for the conversion of closed [6,6]C60S isomer to open [5,6]C60S isomer. The values of 82.0 kJ · mol-1 and 150.5 kJ · mol-1 are given in [13, 14] for the inverse conversion from open [5,6]C60S to closed [6,6]C60S isomer.


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How to Cite

Yunus, M., & Nizam, R. (2022). Review on C60S Spectra. Ukrainian Journal of Physics, 67(9), 653.



Optics, atoms and molecules