Covalent-ionic nature of the potential energy surface of the Li-CO2 complex |
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Authors: | Federico Moscardó Emilio San -Fabián |
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Affiliation: | (1) Departamento de Quimica Fisica, Universidad de Alicante, E-03080 Alicante, Spain |
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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-CO2 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. |
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Keywords: | Li-CO2 complex UHF plus correlation calculations Potential energy surfaces |
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