About the Calculation of Electronic Transitions in the Original CNDO/2 Treatment

The original CNDO/2 method is adapted to the open shell case in order to calculate the first singlettriplet electronic transition. The molecular wave functions are optimized, minimizing the fundamental and excited state energies. Some linear hydrocarbons and monocyclic azines are calculated. The res...

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Publicado: 1973
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09320784_v28_n2_p280_Finkelstein
http://hdl.handle.net/20.500.12110/paper_09320784_v28_n2_p280_Finkelstein
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_09320784_v28_n2_p280_Finkelstein
record_format dspace
spelling paper:paper_09320784_v28_n2_p280_Finkelstein2023-06-08T15:53:09Z About the Calculation of Electronic Transitions in the Original CNDO/2 Treatment The original CNDO/2 method is adapted to the open shell case in order to calculate the first singlettriplet electronic transition. The molecular wave functions are optimized, minimizing the fundamental and excited state energies. Some linear hydrocarbons and monocyclic azines are calculated. The results are improved compared with those obtained by means of the virtual orbital approximation. The modifications in the energy levels are discussed. © 1973, Walter de Gruyter. All rights reserved. 1973 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09320784_v28_n2_p280_Finkelstein http://hdl.handle.net/20.500.12110/paper_09320784_v28_n2_p280_Finkelstein
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 original CNDO/2 method is adapted to the open shell case in order to calculate the first singlettriplet electronic transition. The molecular wave functions are optimized, minimizing the fundamental and excited state energies. Some linear hydrocarbons and monocyclic azines are calculated. The results are improved compared with those obtained by means of the virtual orbital approximation. The modifications in the energy levels are discussed. © 1973, Walter de Gruyter. All rights reserved.
title About the Calculation of Electronic Transitions in the Original CNDO/2 Treatment
spellingShingle About the Calculation of Electronic Transitions in the Original CNDO/2 Treatment
title_short About the Calculation of Electronic Transitions in the Original CNDO/2 Treatment
title_full About the Calculation of Electronic Transitions in the Original CNDO/2 Treatment
title_fullStr About the Calculation of Electronic Transitions in the Original CNDO/2 Treatment
title_full_unstemmed About the Calculation of Electronic Transitions in the Original CNDO/2 Treatment
title_sort about the calculation of electronic transitions in the original cndo/2 treatment
publishDate 1973
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09320784_v28_n2_p280_Finkelstein
http://hdl.handle.net/20.500.12110/paper_09320784_v28_n2_p280_Finkelstein
_version_ 1768545014838722560

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