Theoretical Study of Infrared Spectra of C60S Isomers through Hartree-Fock Method

The Infrared spectra of C60S have been calculated through Hartree-Fock Method. It has been also predicted that C60S having four isomers C60S [5, 6], C60S [5, 6] C60S [6, 6] and C60S [6, 6]. However this Hartree-Fock Method is not converging for opened C60S [5, 6] and opened C60S [6, 6] isomers. The simulated spectra of closed C60S [5, 6] and closed C60S [6, 6] isomer have been done. Each computed spectrum of closed C60S can be divided into four ranges of frequencies 0-600 cm-1, 600-800 cm-1, 800-1200 cm-1 and 1200-1650 cm-1 and the results may be analyzed in each range separately. The strong intense lines of infrared spectra are appeared in closed [5, 6] than C60S isomer C60S [6, 6]. The calculated energy barriers for the conversion of the closed C60S [6, 6] isomer to the opened C60S [5, 6] isomer are 233.2 kJ mol-1 and 1.2 kJ mol-1. The opposite (reaction) conversions barriers from opened C60S [5, 6] to closed C60S [6, 6] isomer are 82.0 kJ mol-1 and 150.5 kJ mol-1.