Conformational stability and structural analysis of methanethiol clusters: a revisit

Abstract

B3LYP/cc-pV(D/T/Q)Z and CCSD/cc-pVDZ levels of theory predict three minima for both dimers and trimers of methanethiol. Predictions at B3LYP/cc-pVDZ corroborates exceedingly well with the earlier reported experimental value but significantly differ from the previous computational predictions. Interaction energy between the molecules decreases with an increase in the size of the basis set for both the dimer and trimer. The dipole moment of methanethiol dimer gets reduced at the B3LYP/cc-pVDZ level of theory relative to all minima configurations, and the same is seen for trimer also. These new predictions are well supported by atoms in molecules (AIM), frontier molecular orbital (FMO), Mulliken charge (MC), and natural bond orbital (NBO) analysis.