Ab initio pseudopotential study of the fluxional behavior in tetrahydroborate complexes. Many‐body contributions to the energy barriers of NaBH4, AlH2BH4, and GaH2BH4
- 1 July 1988
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 9 (5) , 518-521
- https://doi.org/10.1002/jcc.540090510
Abstract
No abstract availableKeywords
This publication has 23 references indexed in Scilit:
- Binary association complexes of lithium monohydride, beryllium dihydride, and borane. Relative isomer stabilities and barrier heights for their interconversion: energy barriers in the dimerization reactionsThe Journal of Physical Chemistry, 1987
- Transition-metal tetrahydroborate complexes as catalysts. 1. Nonempirical determination of static, dynamic, and chemical properties of the model compounds sodium tetrahydroborate and aluminum borate (AlH2BH4)Inorganic Chemistry, 1981
- Group 3 tetrahydroborates. Part 2. The molecular structures of dimethylaluminium tetrahydroborate and dimethylgallium tetrahydroborate in the gas phase as determined by electron diffractionJ. Chem. Soc., Dalton Trans., 1979
- Molecular orbital theory of the electronic structure of molecules. 34. Structures and energies of small compounds containing lithium or beryllium. Ionic, multicenter, and coordinate bondingJournal of the American Chemical Society, 1977
- A semi‐empirical MO theory for ionization potentials and electron affinitiesInternational Journal of Quantum Chemistry, 1977
- A new algorithm for molecular geometry optimization with illustrative application to methylamineThe Journal of Chemical Physics, 1976
- Evaluation of molecular integrals over Gaussian basis functionsThe Journal of Chemical Physics, 1976
- Gallium borohydrides: the synthesis and properties of HGa(BH4)2Journal of the Chemical Society, Chemical Communications, 1976
- On the Molecular Structure of Aluminium Borohydride, Al(BH4)3.Acta Chemica Scandinavica, 1968
- Note on an Approximation Treatment for Many-Electron SystemsPhysical Review B, 1934