The electronic structure of hydrogen fluoride
- 1 April 1959
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 2 (2) , 139-157
- https://doi.org/10.1080/00268975900100131
Abstract
Self-consistent field (SCF) calculations have been carried out for hydrogen fluoride at the experimental internuclear distance using a single determinantal wave function composed of molecular orbitals (MO's) expressed as linear combinations of atomic orbitals (LCAO's). The AO's used are of Slater-type in which the parameters have been varied within the framework of the variational method. The improvement in the energy and other physical quantities brought about by the variation of the Slater parameters has been discussed in relation to the results of other methods of obtaining improved wave functions for this molecule.Keywords
This publication has 13 references indexed in Scilit:
- Ionization Potentials of Hydrogen Fluoride and the Ground-State of the HF+ IonNature, 1957
- Electronic States of Molecules. I. Electronic Structure of BHThe Journal of Chemical Physics, 1956
- Electronic Population Analysis on LCAO–MO Molecular Wave Functions. IThe Journal of Chemical Physics, 1955
- The Electronic Structure of Hydrogen Fluoride1Journal of the American Chemical Society, 1955
- An SCF LCAO MO Study of N2The Journal of Chemical Physics, 1955
- New Developments in Molecular Orbital TheoryReviews of Modern Physics, 1951
- The evaluation of integrals occurring in the theory of molecular structure. Parts I & IIPhilosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences, 1951
- The Dipole Moment of Hydrogen Fluoride and the Ionic Character of BondsJournal of the American Chemical Society, 1946
- Two-centre integrals occurring in the theory of molecular structureMathematical Proceedings of the Cambridge Philosophical Society, 1942
- Atomic Shielding ConstantsPhysical Review B, 1930