Calculation of the Internal Rotation Barrier and Its Derivatives in BH3NH3
- 1 June 1972
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 56 (11) , 5308-5312
- https://doi.org/10.1063/1.1677036
Abstract
Self‐consistent field calculations using an optimized minimum basis set of Slater orbitals were carried out for BH3NH3 in order to compute the barrier to internal rotation and its derivatives (changes in the barrier caused by variation of the molecular geometry). In principle both the barrier and its derivatives can be determined experimentally. In addition, the change in equilibrium geometry as the molecule internally rotates was predicted, as well as the diagonal force constants and the dipole moment and its derivatives.Keywords
This publication has 9 references indexed in Scilit:
- Geometry Optimization in the Computation of Barriers to Internal RotationThe Journal of Chemical Physics, 1970
- Bond-Function Analysis of Rotational Barriers: EthaneThe Journal of Chemical Physics, 1968
- Optimized Minimum-Basis-Set SCF Calculations on BH3 and B2H6The Journal of Chemical Physics, 1966
- Molecular SCF Calculations on CH4, C2H2, C2H4, C2H6, BH3, B2H6, NH3, and HCNJournal of the American Chemical Society, 1966
- Semiempirical Treatment of Hindered Rotation in Simple Hydrides and Halosubstituted Ethanelike MoleculesThe Journal of Chemical Physics, 1966
- Analytic Self-Consistent Field Wavefunctions and Computed Properties for Homonuclear Diatomic MoleculesThe Journal of Chemical Physics, 1964
- Dipole Moment of Ammonia-BoraneThe Journal of Chemical Physics, 1958
- THE STRUCTURE OF H3NBH3Journal of the American Chemical Society, 1956
- THE CRYSTAL STRUCTURE OF AMMONIA-BORANE, H3NBH3Journal of the American Chemical Society, 1956