STUDY OF QUANTUM MECHNICAL PARAMETERS OF 1, 1ʹ BIS (THIOCYNATO MERCURIO) FERROCENE WITH THE HELP OF DENSITY FUNCTION THEORY

Abstract

Recently density function theory attained great prominence in quantum chemistry research. Calculation of quantum mechanical parameters viz. energies of binding orbitals, heat of formation, total energy, electronic energy, core-core repulsion etc. have been done with the help of density function theory using CAChe software for the complex 1,1ʹ bis (thiocyanatomercurio) ferrocene. Bonding orbital energies and core-core repulsion values indicate the comparative stability of the complexes.