Theoretical investigation of Na and Mg atom complexes with H/sub 2/O
The structures, energetics, and vibrational frequencies of the Na...OH/sub 2/ and Mg...OH/sub 2/ complexes have been examined by ab initio molecular orbital methods including the effects of electron correlation by Moeller-Plesset perturbation theory. The Na...OH/sub 2/ complex is predicted to be nonplanar with a Na...O distance of 2.343 A and an energy of dissociation into Na and H/sub 2/O of 7.37 kcal/mol. The Mg...OH/sub 2/ complex is predicted to be nonplanar with a Mg...O distance of 2.321 A and a dissociation energy of 3.82 kcal/mol. Correlation effects are found to be necessary to obtain significant binding between Mg and H/sub 2/O. The chemical bonding is analyzed in terms of one-electron densities. Considerable charge polarization of the electron density on the metal atom is found.
- Research Organization:
- Argonne National Lab., IL
- OSTI ID:
- 6808760
- Journal Information:
- J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 91:5; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
400201* -- Chemical & Physicochemical Properties
ALKALI METAL COMPLEXES
ALKALINE EARTH METAL COMPLEXES
BINDING ENERGY
CHARGE DISTRIBUTION
CHEMICAL BONDS
COMPLEXES
DATA
EIGENVALUES
ENERGY
ENERGY LEVELS
EXCITED STATES
HYDROGEN COMPOUNDS
INFORMATION
MAGNESIUM COMPLEXES
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
NUMERICAL DATA
OXYGEN COMPOUNDS
POLARIZATION
SODIUM COMPLEXES
THEORETICAL DATA
VIBRATIONAL STATES
WATER