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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Detalles Bibliográficos
Publicado: 1985
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v22_n1-5_p259_Medrano
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
id paper:paper_01661280_v22_n1-5_p259_Medrano
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spelling paper:paper_01661280_v22_n1-5_p259_Medrano2023-06-08T15:15:13Z 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 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. 1985 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v22_n1-5_p259_Medrano 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.
title A PRDDO-GVB theoretical SCF-MO study of the torsion of ethylene in its ground state
spellingShingle 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
publishDate 1985
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v22_n1-5_p259_Medrano
http://hdl.handle.net/20.500.12110/paper_01661280_v22_n1-5_p259_Medrano
_version_ 1768545252353769472

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