The origin of barriers to internal rotation. An energy decomposition study for CH3CH3, CH3NH2 and CH3OH
- 15 July 1977
- journal article
- Published by Elsevier in Chemical Physics Letters
- Vol. 49 (2) , 333-337
- https://doi.org/10.1016/0009-2614(77)80599-x
Abstract
No abstract availableThis publication has 12 references indexed in Scilit:
- Molecular orbital studies of electron donor-acceptor complexes. 3. Energy and charge decomposition analyses for several strong complexes: carbon monoxide-borane, ammonia-borane, methylamine-borane, trimethylamine-borane, and ammonia-boron trifluorideJournal of the American Chemical Society, 1976
- A new energy decomposition scheme for molecular interactions within the Hartree‐Fock approximationInternational Journal of Quantum Chemistry, 1976
- Method for direct determination of localized orbitalsThe Journal of Chemical Physics, 1975
- A study of the ethane internal rotation barrierChemical Physics Letters, 1975
- Bond-function analysis of rotational barriers: MethanolThe Journal of Chemical Physics, 1974
- Spin-restricted open-shell self-consistent-field theoryChemical Physics Letters, 1973
- Test of the closed-shell overlap-repulsion model for the ethane barrierJournal of the American Chemical Society, 1972
- Molecular Orbital Studies of Hydrogen Bonds. III. C=O···H–O Hydrogen Bond in H2CO···H2O and H2CO···2H2OThe Journal of Chemical Physics, 1971
- Bond-Function Analysis of Rotational Barriers: EthaneThe Journal of Chemical Physics, 1968
- Calculation of the Barrier to Internal Rotation in EthaneThe Journal of Chemical Physics, 1963