Molecular orbital calculations of the electronic structure of borazane
- 15 January 1974
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 60 (2) , 572-578
- https://doi.org/10.1063/1.1681075
Abstract
An ab initio molecular orbital calculation of the addition compound of boron hydride and ammonia has been carried out. By expanding the molecular orbitals of the addition compound in terms of the molecular orbitals of boron hydride and of ammonia in a separated state, the origin of charge transfer and bond formation between these two species in the interaction has been studied. A configuration analysis of the wavefunction of the addition compound has been performed.Keywords
This publication has 35 references indexed in Scilit:
- A simple model of short-range interactionsTheoretical Chemistry Accounts, 1971
- Approximations for the Functions Fm(z) Occurring in Molecular Calculations with a Gaussian BasisThe Journal of Chemical Physics, 1971
- An MO-theoretical Interpretation of the Nature of Chemical Reactions. I. Partitioning Analysis of the Interaction EnergyBulletin of the Chemical Society of Japan, 1968
- Intermolecular orbital theory of the interaction between conjugated systems. I. General theoryJournal of the American Chemical Society, 1968
- Intermolecular orbital theory of the interaction between conjugated systems. II. Thermal and photochemical cycloadditionsJournal of the American Chemical Society, 1968
- The Physical Nature of the Chemical BondReviews of Modern Physics, 1962
- THE STRUCTURE OF H3NBH3Journal of the American Chemical Society, 1956
- THE CRYSTAL STRUCTURE OF AMMONIA-BORANE, H3NBH3Journal of the American Chemical Society, 1956
- THE CRYSTALLINE COMPOUND AMMONIA-BORANE,1 H3NBH3Journal of the American Chemical Society, 1955
- New Developments in Molecular Orbital TheoryReviews of Modern Physics, 1951