Огляд спектрів C60S

• Main Authors: Yunus, M., Nizam, R.
• Format: Article
• Language: English
• Published: Publishing house "Academperiodika" 2022
• Subjects: Hartree–Fock method; infrared spectra; Raman spectra; C60S; ATOMIC AND MOLECULAR SPECTRA; метод Хартрi–Фока; iнфрачервонi спектри; раманiвськi спектри
• Online Access: https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2019499

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.