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...
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| Autores principales: | , |
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| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_01661280_v22_n1-5_p259_Medrano |
| Aporte de: |
| Sumario: | 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 describe the diradical character of the system. GVB corrects all the inadequacies of the HF description, allows a far better prediction of the torsion barrier and describes correctly the diradical character of ethylene. © 1985. |
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