Structure and Thermodynamics of Gaseous Oxides, Hydroxides, and Mixed Oxohydroxides of Chromium: CrOm(OH)n (m, n = 0−2) and CrO3. A Computational Study
| Autor: | Knut J. Børve, Vidar R. Jensen, Øystein Espelid |
|---|---|
| Rok vydání: | 1998 |
| Předmět: |
Chemistry
Ab initio Extrapolation chemistry.chemical_element Thermodynamics Bond-dissociation energy Standard enthalpy of formation Chromium Physics::Atomic and Molecular Clusters Physical chemistry Molecule Density functional theory Physics::Chemical Physics Physical and Theoretical Chemistry Bond energy |
| Zdroj: | The Journal of Physical Chemistry A. 102:10414-10423 |
| ISSN: | 1520-5215 1089-5639 |
| DOI: | 10.1021/jp9830427 |
| Popis: | The geometric structure of nine gaseous molecules obeying the generic formula CrOm(OH)n has been determined by gradient-corrected density functional theory, with good agreement with experimental values where available. Cr−ligand bond energies have been determined for all of the molecules by use of the high-level ab initio method CCSD(T) in conjunction with PCI-X and G2(MP2/CC) extrapolation schemes. In combination with computed harmonic vibrational frequencies, the bond dissociation energies are used to form enthalpies of formation. The resulting set represents the best set of consistent values available for the title molecules. |
| Databáze: | OpenAIRE |
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