| Autor: |
Harriss, Donald K., Frost, Arthur A. |
| Zdroj: |
Theoretica Chimica Acta; January 1965, Vol. 3 Issue: 2 p174-181, 8p |
| Abstrakt: |
A method is presented which allows reduction of exact wave functions of one electron diatomic molecules to “unique” orbitals from which exact wave functions for the particular molecule can be written as LCAO-MO functions. The method is illustrated with applications to the hydrogen molecule-ion and the doubly charged helium hydride molecule-ion. Extension of the method to two electron “unique” geminals is discussed. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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