An ab initio model potential for the N2 molecule. Application to the study of the N2 … HF complex
| Autor: | Javier Fernández Sanz, José Antonio Mejías Romero |
|---|---|
| Rok vydání: | 1993 |
| Předmět: |
Electronic correlation
Binding energy Ab initio Hartree–Fock method Condensed Matter Physics Biochemistry Diatomic molecule chemistry.chemical_compound Hydrofluoric acid chemistry Computational chemistry Ab initio quantum chemistry methods Molecule Physics::Chemical Physics Physical and Theoretical Chemistry |
| Zdroj: | Journal of Molecular Structure: THEOCHEM. 287:149-152 |
| ISSN: | 0166-1280 |
| DOI: | 10.1016/0166-1280(93)87216-z |
| Popis: | An ab initio model potential that can be used to substitute for the whole N2 molecule has been determined and used in Hartree-Fock SCF-MO molecular calculations of the N2 … HF complex. The results are compared with those obtained from all-electron calculations and a good dependence of the model potential, both in its radial and angular features, is found. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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