P. Kolandaivel et K. Vivekanandan, MOLECULAR-STRUCTURE AND ELECTRONIC-PROPERTIES OF SHN (N=2, 4) MOLECULES - AN AB-INITIO SCF STUDY, Materials chemistry and physics, 34(2), 1993, pp. 115-118
Ab initio molecular orbital calculations were performed for SH(n) (n =
2, 4) molecules. We have systematically studied the molecular structu
re, total energy, orbital energies, atomic populations, dipole moment,
quadrupole moment and moment of inertia for the SH(n) (n = 2, 4) mole
cules using the 3-21G and 6-31G basis sets. Our computed values are co
mpared with the available theoretical and experimental values.