A PRDDO-GVB theoretical SCF-MO study of the torsion of ethylene in its ground state

A detailed study for different torsion angles of the HF-PRDDO and GVB-PRDDO wavefunctions of ethylene is made, including the correlation energy obtained through the GVB formalism, non-analiticities in certain HF-predicted curves, valency and degree of bonding, and the ability of the methods to descr...

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Autores principales: Medrano, J.A., Reale, H.F.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01661280_v22_n1-5_p259_Medrano
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_01661280_v22_n1-5_p259_Medrano2023-10-03T15:03:18Z A PRDDO-GVB theoretical SCF-MO study of the torsion of ethylene in its ground state Medrano, J.A. Reale, H.F. A detailed study for different torsion angles of the HF-PRDDO and GVB-PRDDO wavefunctions of ethylene is made, including the correlation energy obtained through the GVB formalism, non-analiticities in certain HF-predicted curves, valency and degree of bonding, and the ability of the methods to describe the diradical character of the system. GVB corrects all the inadequacies of the HF description, allows a far better prediction of the torsion barrier and describes correctly the diradical character of ethylene. © 1985. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01661280_v22_n1-5_p259_Medrano
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description A detailed study for different torsion angles of the HF-PRDDO and GVB-PRDDO wavefunctions of ethylene is made, including the correlation energy obtained through the GVB formalism, non-analiticities in certain HF-predicted curves, valency and degree of bonding, and the ability of the methods to describe the diradical character of the system. GVB corrects all the inadequacies of the HF description, allows a far better prediction of the torsion barrier and describes correctly the diradical character of ethylene. © 1985.
format JOUR
author Medrano, J.A.
Reale, H.F.
spellingShingle Medrano, J.A.
Reale, H.F.
A PRDDO-GVB theoretical SCF-MO study of the torsion of ethylene in its ground state
author_facet Medrano, J.A.
Reale, H.F.
author_sort Medrano, J.A.
title A PRDDO-GVB theoretical SCF-MO study of the torsion of ethylene in its ground state
title_short A PRDDO-GVB theoretical SCF-MO study of the torsion of ethylene in its ground state
title_full A PRDDO-GVB theoretical SCF-MO study of the torsion of ethylene in its ground state
title_fullStr A PRDDO-GVB theoretical SCF-MO study of the torsion of ethylene in its ground state
title_full_unstemmed A PRDDO-GVB theoretical SCF-MO study of the torsion of ethylene in its ground state
title_sort prddo-gvb theoretical scf-mo study of the torsion of ethylene in its ground state
url http://hdl.handle.net/20.500.12110/paper_01661280_v22_n1-5_p259_Medrano
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AT realehf aprddogvbtheoreticalscfmostudyofthetorsionofethyleneinitsgroundstate
AT medranoja prddogvbtheoreticalscfmostudyofthetorsionofethyleneinitsgroundstate
AT realehf prddogvbtheoreticalscfmostudyofthetorsionofethyleneinitsgroundstate
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