![Sample our Physical Sciences journals, sign in here to start your FREE access for 14 days]({"type":"image" , "src" : "/sda/110819/TOC-Subject-Sample-2021-Physical-Sciences.jpg"})
Abstract
The perturbed Hartree-Fock theory in the presence of a uniform magnetic field is formulated using gauge-invariant atomic orbitals. Approximations proposed by Pople's MO theory of diamagnetism are introduced. CNDO and INDO SCF molecular orbitals serve as zero-order wavefunctions. The method is tested on diatomic molecules.