Quantum Chemical Study of the Properties of Molecular Hydrogen Complexes of Osmium(II): A Comparison of Density Functional and Conventionalab InitioMethods
- 1 January 1996
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry
- Vol. 100 (15) , 6023-6031
- https://doi.org/10.1021/jp952325l
Abstract
No abstract availableThis publication has 32 references indexed in Scilit:
- Application of gradient-corrected density functional theory to the structures and thermochemistries of ScF3, TiF4, VF5, and CrF6The Journal of Chemical Physics, 1995
- Structure of V(H2)n+ Clusters for n = 1-6The Journal of Physical Chemistry, 1995
- Stretched Molecular Hydrogen Complexes of Osmium(II): A Quantum Chemical Study of the Influence of the Trans Ligand on Geometries, Spin-Spin Coupling Constants, Bonding, and Charge DistributionsJournal of the American Chemical Society, 1994
- First Bond Dissociation Energy of M(CO)6 (M = Cr, Mo, W ) Revisited: The Performance of Density Functional Theory and the Influence of Relativistic EffectsThe Journal of Physical Chemistry, 1994
- Theoretical Definition of a Functional Group and the Molecular Orbital ParadigmAngewandte Chemie International Edition in English, 1994
- A general purpose exchange-correlation energy functionalThe Journal of Chemical Physics, 1993
- Coordination chemistry of dihydrogenChemical Reviews, 1993
- Near doubling of hydrogen-hydrogen bond length in the "stretched" osmium molecular hydrogen complex [Os(NH3)4OAc(.eta.2-H2)]+: a theoretical studyInorganic Chemistry, 1993
- Modulation of physical and chemical properties of .eta.-H2 complexes of osmium ammines by facile substitutionJournal of the American Chemical Society, 1991
- Energy-adjustedab initio pseudopotentials for the second and third row transition elementsTheoretical Chemistry Accounts, 1990