VALENCE BASIS-SETS FOR TELLURIUM - WEIGHT-FUNCTIONS AS A BASIS-SET DEVELOPMENT TOOL AND INITIAL MOLECULAR APPLICATIONS

dc.creatorCUSTODIO, R
dc.creatorDAVIS, WM
dc.creatorGODDARD, JD
dc.date1994
dc.dateDEC 10
dc.date2014-12-16T11:37:11Z
dc.date2015-11-26T17:27:32Z
dc.date2014-12-16T11:37:11Z
dc.date2015-11-26T17:27:32Z
dc.date.accessioned2018-03-29T00:14:40Z
dc.date.available2018-03-29T00:14:40Z
dc.identifierTheochem-journal Of Molecular Structure. Elsevier Science Bv, v. 121, n. 163, n. 172, 1994.
dc.identifier0166-1280
dc.identifierWOS:A1994PX74400018
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/73110
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/73110
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/73110
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1284822
dc.descriptionPseudopotentials are a reliable ab initio method for treating large molecules containing heavier elements. To improve the valence basis sets used along with these pseudopoentials, we present a simple procedure to modify such basis functions based on an analysis of the associated weight functions. Tellurium was chosen as a specific test element and a basis set prepared to complement a relativistic core pseudopotential. Valence basis sets to be combined with core electron pseudopotentials were also developed for the elements Se, S, N, O, C and F. Tests were performed and the results compared to predictions using other basis sets. The basis sets thus constructed give generally good agreement with experiment and with results using established basis sets. The results for the C-2v and D-3h forms of the X(3) molecules (X = S, Se, Te) with the new basis sets and using second order Moller-Plesset perturbation theory are comparable to those using other basis sets and the multi configurational self-consistent field approach.
dc.description121
dc.description163
dc.description172
dc.languageen
dc.publisherElsevier Science Bv
dc.publisherAmsterdam
dc.publisherHolanda
dc.relationTheochem-journal Of Molecular Structure
dc.relationTheochem-J. Mol. Struct.
dc.rightsfechado
dc.rightshttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.sourceWeb of Science
dc.subjectHartree-fock Method
dc.subjectOptimization Technique
dc.subjectElectronic States
dc.subjectAtoms
dc.subjectPotentials
dc.titleVALENCE BASIS-SETS FOR TELLURIUM - WEIGHT-FUNCTIONS AS A BASIS-SET DEVELOPMENT TOOL AND INITIAL MOLECULAR APPLICATIONS
dc.typeArtículos de revistas


Este ítem pertenece a la siguiente institución