MOLECULAR-STRUCTURE AND ELECTRONIC-PROPERTIES OF SHN (N=2, 4) MOLECULES - AN AB-INITIO SCF STUDY

Authors
KOLANDAIVEL P VIVEKANANDAN K
Citation
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
Citations number
14
Categorie Soggetti
Material Science
Journal title
Materials chemistry and physics → ACNP
ISSN journal
02540584
Volume
34
Issue
2
Year of publication
1993
Pages
115 - 118
Database
ISI
SICI code
0254-0584(1993)34:2<115:MAEOS(>2.0.ZU;2-Z
Abstract
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.