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http://hdl.handle.net/10553/49470
| Title: | Analysis of the omega function for a molecular system. Application to lithium hydride | Authors: | Doreste-Suarez, L. Martin-Gonzalez, J. M. Smeyers, Y. G. Delgado-Barrio, G. |
UNESCO Clasification: | 2206 Física molecular | Issue Date: | 1988 | Publisher: | 0166-1280 | Journal: | Journal of Molecular Structure: THEOCHEM | Abstract: | The omega function for the lithium hydride molecule ground state is analyzed at the equilibrium and at an dissociative distance. For this purpose, the first order density matrix, the natural orbitals, the natural configurational equivalents, and the correlation factors are deduced and discussed. It is found that the omega function taken into account appreciable correlation effects especially in the bond region. | URI: | http://hdl.handle.net/10553/49470 | ISSN: | 0166-1280 | DOI: | 10.1016/0166-1280(88)80433-0 | Source: | Journal of Molecular Structure: THEOCHEM [ISSN 0166-1280], v. 166, p. 173-180 |
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