A PRDDO-GVB theoretical SCF-MO study of the torsion of ethylene in its ground state
A detailed study for different torsion angles of the HF-PRDDO and GVB-PRDDO wavefunctions of ethylene is made, including the correlation energy obtained through the GVB formalism, non-analiticities in certain HF-predicted curves, valency and degree of bonding, and the ability of the methods to descr...
Guardado en:
| Autores principales: | Medrano, J.A., Reale, H.F. |
|---|---|
| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_01661280_v22_n1-5_p259_Medrano |
| Aporte de: |
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