Open AccessStudy of Spectral and thermal properties of Selenium Diatomic Halides by Semi-empirical Treatment
Author(s) -
Mohammed .T. Hussein
Publication year - 2008
Publication title -
mağallaẗ baġdād li-l-ʿulūm
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.167
H-Index - 6
eISSN - 2411-7986
pISSN - 2078-8665
DOI - 10.21123/bsj.5.2.273-277
Subject(s) - mndo , dihedral angle , diatomic molecule , chemistry , dipole , computational chemistry , hamiltonian (control theory) , halide , selenium , bond length , electronegativity , atomic physics , charge density , molecular physics , thermodynamics , physics , quantum mechanics , molecule , organic chemistry , mathematical optimization , hydrogen bond , mathematics
The spectroscopic properties, potential energy curve, dipole moments, total charge density, Electrostatic potential as well as the thermodynamic properties of selenium diatomic halides have been studied using code Mopac.7.21 and hyperchem, semi-empirical molecular orbital of MNDO-method (modified neglected of differential overlap) of parameterization PM3 involving quantum mechanical semi-empirical Hamiltonian. The relevant molecular parameters like interatomic distance, bond angle, dihedral angle and net charge were also calculated.