Approximative Berechnung von diamagnetischen Suszeptibilitäten
- 1 January 1969
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 16 (3) , 303-306
- https://doi.org/10.1080/00268976900100351
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.Keywords
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