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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Autor principal: Bochicchio, Roberto Carlos
Publicado: 1991
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v228_nC_p227_Bochicchio
http://hdl.handle.net/20.500.12110/paper_01661280_v228_nC_p227_Bochicchio
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_01661280_v228_nC_p227_Bochicchio
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spelling paper:paper_01661280_v228_nC_p227_Bochicchio2023-06-08T15:15:13Z Quantum statistical nature of the chemical bond. Part II. MC-SCF/CI model Bochicchio, Roberto Carlos 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. 1991 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v228_nC_p227_Bochicchio 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.
author Bochicchio, Roberto Carlos
spellingShingle Bochicchio, Roberto Carlos
Quantum statistical nature of the chemical bond. Part II. MC-SCF/CI model
author_facet Bochicchio, Roberto Carlos
author_sort Bochicchio, Roberto Carlos
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
publishDate 1991
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v228_nC_p227_Bochicchio
http://hdl.handle.net/20.500.12110/paper_01661280_v228_nC_p227_Bochicchio
work_keys_str_mv AT bochicchiorobertocarlos quantumstatisticalnatureofthechemicalbondpartiimcscfcimodel
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