Abstract
An evaluation is given of approximate density functional theory as a practical tool in studies on organometallic energetics and kinetics. The evaluation covers electronic excitations and ionizations, electron capture, conformational changes, molecular vibrations, and bond energies, as well as reaction profiles. Keywords: density functional theory, energetics, kinetics, organometallic, catalysis.
Keywords
EnergeticsChemistryDensity functional theoryKineticsComputational chemistryOrganometallic chemistryPhysical chemistryCatalysisThermodynamicsOrganic chemistry
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Publication Info
- Year
- 1995
- Type
- article
- Volume
- 73
- Issue
- 6
- Pages
- 743-761
- Citations
- 251
- Access
- Closed
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251
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Cite This
Tom Ziegler
(1995).
The 1994 Alcan Award Lecture Density functional theory as a practical tool in studies of organometallic energetics and kinetics. Beating the heavy metal blues with DFT.
Canadian Journal of Chemistry
, 73
(6)
, 743-761.
https://doi.org/10.1139/v95-095
Identifiers
- DOI
- 10.1139/v95-095