Physical and spectral characterization of CH₃SH based on external electric field modulation

CH₃SH is a very important chemical substance with a wide range of applications in chemical synthesis, biomedicine and analytical monitoring. In this paper, for the first time, the molecular bond lengths, energies, dipole moments, energy level distributions, energy gaps, and Raman spectra of CH₃SH molecules under an external electric field have been investigated by using the quantum mechanical density-functional theory (DFT) of BPV86 at the level of the 6-31G basis group. It was found that the dissociation energy of a substance decreases with increasing electric field in the presence of an external electric field. This paper provides a reference for further studies of the CH₃SH molecule and the characterization of its mixtures under external electric fields.