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Covalent-ionic nature of the potential energy surface of the Li-CO2 complex
- Source :
- Theoretica Chimica Acta; October 1986, Vol. 70 Issue: 4 p297-302, 6p
- Publication Year :
- 1986
-
Abstract
- Unrestricted Hartree-Fock calculations with large basis sets, including d-functions, and the estimation of the correlation energy, show that the potential energy surface for the Li-CO<subscript>2</subscript> complex is built from the crossing of two states, each of them corresponding to a different electron arrangement. One has a strong ionic character and the other is of van der Waals type. Each portion of the energy surface presents a minimum, which is stable in respect to the dissociation limit.
Details
- Language :
- English
- ISSN :
- 00405744
- Volume :
- 70
- Issue :
- 4
- Database :
- Supplemental Index
- Journal :
- Theoretica Chimica Acta
- Publication Type :
- Periodical
- Accession number :
- ejs15514029
- Full Text :
- https://doi.org/10.1007/BF00534236