Molecular Self-Consistent-Field Calculations on B4H4
- 1 December 1966
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 45 (11) , 3945-3947
- https://doi.org/10.1063/1.1727442
Abstract
The wavefunction and Hamiltonian matrix for tetrahedral B4H4 have been obtained from an SCF calculation based upon accurate integrals over a minimum basis set of Slater orbitals (H exponent of 1.2). The molecule is bound by 0.43 a.u. relative to 4 BH, the overlap populations are 0.837 for BH and 0.451 for BB, and charges are −0.08 on B and +0.08 on H.Keywords
This publication has 10 references indexed in Scilit:
- Molecular SCF Calculations on CH4, C2H2, C2H4, C2H6, BH3, B2H6, NH3, and HCNJournal of the American Chemical Society, 1966
- Molecular Orbitals for Organic Systems Parametrized from ACF Model Calculations1Journal of the American Chemical Society, 1966
- Molecular Orbitals for Boron Hydrides Parametrized from SCF Model Calculations1Journal of the American Chemical Society, 1966
- Molecular Orbital Theory for Large Molecules. Approximation of the SCF LCAO Hamiltonian Matrix1Journal of the American Chemical Society, 1966
- NONEMPIRICAL MOLECULAR ORBITAL THEORY FROM MOLECULAR HARTREE-FOCK THEORYProceedings of the National Academy of Sciences, 1965
- EXTENDED HÜCKEL THEORY AND MOLECULAR HARTREE-FOCK SCF THEORYProceedings of the National Academy of Sciences, 1964
- Boron-Nitrogen Bonds in the Higher BoranesPublished by American Chemical Society (ACS) ,1964
- Diatomic Molecule Project at RIAS and Boston UniversityReviews of Modern Physics, 1960
- The crystal and molecular structure of B4Cl4Acta Crystallographica, 1953
- 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