Quantum statistical nature of the chemical bond. Part II. MC-SCF/CI model
The statistical nature of the chemical bond has been described and applied to the SCF closed shell model for molecules. Here we revise this theory for the MC-SCF/CI model for molecular systems and develop the corresponding expressions for atomic and bonding populations within that model. We derive t...
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| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_01661280_v228_nC_p227_Bochicchio |
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| Sumario: | The statistical nature of the chemical bond has been described and applied to the SCF closed shell model for molecules. Here we revise this theory for the MC-SCF/CI model for molecular systems and develop the corresponding expressions for atomic and bonding populations within that model. We derive the first-order population analysis and show how it reduces to the closed shell one when the wavefunction is described by only one closed shell Slater determinant. The corrections are emphasized and the differences are pointed out both theoretically and by means of numerical results. © 1991. |
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