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...
Guardado en:
| Autor principal: | |
|---|---|
| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_01661280_v228_nC_p227_Bochicchio |
| Aporte de: |
| id |
todo:paper_01661280_v228_nC_p227_Bochicchio |
|---|---|
| record_format |
dspace |
| spelling |
todo:paper_01661280_v228_nC_p227_Bochicchio2023-10-03T15:03:18Z Quantum statistical nature of the chemical bond. Part II. MC-SCF/CI model Bochicchio, R.C. 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. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01661280_v228_nC_p227_Bochicchio |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| description |
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. |
| format |
JOUR |
| author |
Bochicchio, R.C. |
| spellingShingle |
Bochicchio, R.C. Quantum statistical nature of the chemical bond. Part II. MC-SCF/CI model |
| author_facet |
Bochicchio, R.C. |
| author_sort |
Bochicchio, R.C. |
| title |
Quantum statistical nature of the chemical bond. Part II. MC-SCF/CI model |
| title_short |
Quantum statistical nature of the chemical bond. Part II. MC-SCF/CI model |
| title_full |
Quantum statistical nature of the chemical bond. Part II. MC-SCF/CI model |
| title_fullStr |
Quantum statistical nature of the chemical bond. Part II. MC-SCF/CI model |
| title_full_unstemmed |
Quantum statistical nature of the chemical bond. Part II. MC-SCF/CI model |
| title_sort |
quantum statistical nature of the chemical bond. part ii. mc-scf/ci model |
| url |
http://hdl.handle.net/20.500.12110/paper_01661280_v228_nC_p227_Bochicchio |
| work_keys_str_mv |
AT bochicchiorc quantumstatisticalnatureofthechemicalbondpartiimcscfcimodel |
| _version_ |
1807314474505338880 |