Application of combined Hartree-Fock-Roothaan theory to molecules with arbitrary number of closed and open shells


Guseinov I. I.

JOURNAL OF MATHEMATICAL CHEMISTRY, vol.44, no.2, pp.603-609, 2008 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 44 Issue: 2
  • Publication Date: 2008
  • Doi Number: 10.1007/s10910-007-9332-9
  • Title of Journal : JOURNAL OF MATHEMATICAL CHEMISTRY
  • Page Numbers: pp.603-609

Abstract

In this study, the applicability of the combined Hartree-Fock-Roothaan (CHFR) theory of atomic-molecular and nuclear systems (Guseinov, J Math Chem 42:177, 2007) to the molecules is demonstrated using minimal basis set of Slater type orbitals (STO). As an example of application of CHFR theory, the calculations have been performed for the ground state of electronic configuration of methylene molecule CH(2) which has two open shells. The results of computer calculations for the orbital, kinetic and total energies, linear combination coefficients of symmetrized molecular orbitals and virial ratios are presented.