THEORETICAL STUDIES ON THE SPECTROSCOPIC PROPERTIES OF METHYL MERCAPTAN (CH3SH)

methyl mercaptan (CH3SH) ground state triplet state excitation energy ionization energy electron affinity.

ВЛИЯНИЕ ПОЛЯРНОСТИ ОРГАНИЧЕСКОГО РАСТВОРИТЕЛЯ НА СТРУКТУРУ АДСОРБЦИОННОГО СЛОЯ НАНОЧАСТИЦ ЗОЛОТА ПО ДАННЫМ ФОТОН-КОРРЕЛЯЦИОННОЙ СПЕКТРОСКОПИИ, CHARACTERIZATION AND CRYSTAL STRUCTURE OF A 17-MEMBERED MACROCYCLIC SCHIFF BASE COMPOUND MeO-sal-pn-bn, ...

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. <...> Keywords: methyl mercaptan (CH3SH), ground state, triplet state, excitation energy, ionization energy, electron affinity. <...> In this work, the geometric parameters, energies, and the harmonic vibrational frequencies of the ground state and the triplet state are obtained by quantum chemistry methods. <...> The vertical excitation energies of the singlet excited states of CH3SH are also calculated and the theoretical results are compared with available experimental results. <...> In addition, the vertical ionization energy, adiabatic ionization energy, the vertical electron affinity and the adiabatic electron affinity of the methyl mercaptan are calculated, as well. <...> These results could serve as a guide for the experimental and theoretical studies in the future. <...> THEORY AND CALCULATION DETAILS It is found that the MP2/aug-cc-pVTZ level of theory could produce the best results for the methyl mercaptan molecule after comparing various theoretical results with experimental results, therefore, the MP2/aug-cc-pVTZ level of theory is chosen in the present study in order to calculate the Yu A.-Y., Yang Y.-P., 2015 - – - . 232 – 236 -. 2015. . 56, 2 233 geometric parameters, energies, frequencies of the ground state and the triplet exited state of methyl mercaptan (CH3SH). <...> The reliability of the method is validated since the theoretical results are in best agreement with the experimental results. <...> According to the Koopmans theorem, the vertical ionization potentials can be considered as the negative values of the corresponding occupied molecular orbital energies. <...> On the other hand, the adiabatic ionization energy is obtained from the energy difference between the positive molecular ion and the neutral CH3SH molecule at their respective optimized geometries. <...> Accordingly, the vertical electron affinity is obtained from the energy difference between the negative molecular ion and the neutral CH3SH molecule at the optimized geometry of the ground state of CH3SH <...>

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