THEORETICAL STUDIES ON THE SPECTROSCOPIC PROPERTIES OF METHYL MERCAPTAN (CH3SH)
A.-Y. Yu1, Y.-P. Yang2
1Institute of Metal Research, Chinese Academy of Sciences, Shenyang, China
2Beijing University of Chemical Technology, Beijing, China
Keywords: methyl mercaptan (CH3SH), ground state, triplet state, excitation energy, ionization energy, electron affinity
Abstract
The properties of the ground and low-lying excited states of methyl mercaptan (CH3SH) are studied by using quantum chemistry methods. The geometric parameters and energies of the ground state and the triplet excited state are calculated in this work. It is shown that the calculated geometries of the ground and triplet state are stable and the triplet state potential energy surface has the repulsive feature. The calculated vertical excitation energies and vertical ionization potentials of methyl mercaptan are in best agreement with the experimental values. In addition, the vertical electron affinity and the adiabatic electron affinity of the CH3SH molecule are also calculated.
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