New basis set for molecular calculations 11. A CNDO study of electric dipole moments and electronic valence population on AH and AB systems using the modified Slater orbitals.

Detalhes bibliográficos
Autor(a) principal: Cabral, B. J. Costa
Data de Publicação: 1980
Outros Autores: Vianna, J. D. M.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://repositorio.ufba.br/ri/handle/ri/13520
Resumo: p. 211-216
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spelling Cabral, B. J. CostaVianna, J. D. M.Cabral, B. J. CostaVianna, J. D. M.2013-11-03T13:57:14Z2013-11-03T13:57:14Z1980http://repositorio.ufba.br/ri/handle/ri/13520v. 13, n. 2p. 211-216The modified Slater orbitals (MSO) basis set is utilised in calculation of the electronic valence population and the electric dipole moments in AH and AB systems, A and B being a second-row elements (from B to F). The Hartree-Fock-Roothaan equations are solved using the CNDO/BW method. The resonance integrals are evaluated with and without the inclusion of valence state ionisation potentials. It is shown that going from the Slater to modified Slater orbitals basis sets there is a systematic charge transfer to the lighter element in a diatomic system. For electric dipole moments, the results using the MSO are comparable with ab initio calculations and better than CNDO/2 results and CNDO/BW results with the Slater basis set.Submitted by Santiago Fabio (fabio.ssantiago@hotmail.com) on 2013-09-26T18:25:21Z No. of bitstreams: 1 555555555555.pdf: 321649 bytes, checksum: 3db5f99df034cf3959b4a961b97b108e (MD5)Approved for entry into archive by Rodrigo Meirelles (rodrigomei@ufba.br) on 2013-11-03T13:57:14Z (GMT) No. of bitstreams: 1 555555555555.pdf: 321649 bytes, checksum: 3db5f99df034cf3959b4a961b97b108e (MD5)Made available in DSpace on 2013-11-03T13:57:14Z (GMT). No. of bitstreams: 1 555555555555.pdf: 321649 bytes, checksum: 3db5f99df034cf3959b4a961b97b108e (MD5) Previous issue date: 1980SalvadorJournal of Physics B: Atomic and Molecular Physics10.1088/0022-3700/13/2/010reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBANew basis set for molecular calculations 11. A CNDO study of electric dipole moments and electronic valence population on AH and AB systems using the modified Slater orbitals.Journal of Physics B: Atomic and Molecular Physicsinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleenginfo:eu-repo/semantics/openAccessORIGINAL555555555555.pdf555555555555.pdfapplication/pdf321649https://repositorio.ufba.br/bitstream/ri/13520/1/555555555555.pdf3db5f99df034cf3959b4a961b97b108eMD51LICENSElicense.txtlicense.txttext/plain1365https://repositorio.ufba.br/bitstream/ri/13520/2/license.txt5371a150bdc863f78dcf39281543bd86MD52TEXT555555555555.pdf.txt555555555555.pdf.txtExtracted texttext/plain13529https://repositorio.ufba.br/bitstream/ri/13520/3/555555555555.pdf.txt32f0e723e5e31f476556521e32bd43d2MD53ri/135202022-08-08 13:17:40.505oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-08-08T16:17:40Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv New basis set for molecular calculations 11. A CNDO study of electric dipole moments and electronic valence population on AH and AB systems using the modified Slater orbitals.
dc.title.alternative.pt_BR.fl_str_mv Journal of Physics B: Atomic and Molecular Physics
title New basis set for molecular calculations 11. A CNDO study of electric dipole moments and electronic valence population on AH and AB systems using the modified Slater orbitals.
spellingShingle New basis set for molecular calculations 11. A CNDO study of electric dipole moments and electronic valence population on AH and AB systems using the modified Slater orbitals.
Cabral, B. J. Costa
title_short New basis set for molecular calculations 11. A CNDO study of electric dipole moments and electronic valence population on AH and AB systems using the modified Slater orbitals.
title_full New basis set for molecular calculations 11. A CNDO study of electric dipole moments and electronic valence population on AH and AB systems using the modified Slater orbitals.
title_fullStr New basis set for molecular calculations 11. A CNDO study of electric dipole moments and electronic valence population on AH and AB systems using the modified Slater orbitals.
title_full_unstemmed New basis set for molecular calculations 11. A CNDO study of electric dipole moments and electronic valence population on AH and AB systems using the modified Slater orbitals.
title_sort New basis set for molecular calculations 11. A CNDO study of electric dipole moments and electronic valence population on AH and AB systems using the modified Slater orbitals.
author Cabral, B. J. Costa
author_facet Cabral, B. J. Costa
Vianna, J. D. M.
author_role author
author2 Vianna, J. D. M.
author2_role author
dc.contributor.author.fl_str_mv Cabral, B. J. Costa
Vianna, J. D. M.
Cabral, B. J. Costa
Vianna, J. D. M.
description p. 211-216
publishDate 1980
dc.date.issued.fl_str_mv 1980
dc.date.accessioned.fl_str_mv 2013-11-03T13:57:14Z
dc.date.available.fl_str_mv 2013-11-03T13:57:14Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://repositorio.ufba.br/ri/handle/ri/13520
dc.identifier.number.pt_BR.fl_str_mv v. 13, n. 2
url http://repositorio.ufba.br/ri/handle/ri/13520
identifier_str_mv v. 13, n. 2
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
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dc.publisher.none.fl_str_mv Journal of Physics B: Atomic and Molecular Physics
publisher.none.fl_str_mv Journal of Physics B: Atomic and Molecular Physics
dc.source.pt_BR.fl_str_mv 10.1088/0022-3700/13/2/010
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFBA
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