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| Indexado |
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| DOI | 10.1002/JCC.24856 | ||||
| Año | 2017 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
The partitioning of the reaction force based on the extendedtransition- state natural orbital for chemical valence (ETS-NOCV) scheme has been proposed. This approach, together with the analysis of reaction electronic flux (REF), has been applied in a description of the changes in the electronic structure along the IRC pathway for the HCN/CNH isomerization reaction assisted by water. Two complementary ways of partitioning the system into molecular fragments have been considered ("reactant perspective" and " product perspective"). The results show that the ETS-NOCV picture is fully consistent with REF and bondorder changes. In addition, proposed ETS-NOCV decomposition of the reaction force allows for the quantitative assessment of the influence of the observed bond-breaking and bondformation processes, providing detailed information about the reaction-driving and reaction-retarding force components within the assumed partitioning scheme. (C) 2017 Wiley Periodicals, Inc.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | DIAZ-ACOSTA, SILVIA ANDREA | Mujer |
Jagiellonian Univ - Polonia
Pontificia Universidad Católica de Chile - Chile Uniwersytet Jagielloński w Krakowie - Polonia Uniwersytet Jagiellonski - Polonia |
| 2 | Brela, Mateusz Z. | Hombre |
Jagiellonian Univ - Polonia
Uniwersytet Jagielloński w Krakowie - Polonia Uniwersytet Jagiellonski - Polonia |
| 3 | Gutierrez-Oliva, Soledad | Mujer |
Pontificia Universidad Católica de Chile - Chile
|
| 4 | Toro-Labbe, Alejandro | Hombre |
Pontificia Universidad Católica de Chile - Chile
Albert Ludwigs Univ Freiburg - Alemania Universität Freiburg im Breisgau - Alemania Universitat Freiburg - Alemania |
| 5 | Michalak, Artur | Hombre |
Jagiellonian Univ - Polonia
Uniwersytet Jagielloński w Krakowie - Polonia Uniwersytet Jagiellonski - Polonia |
| Fuente |
|---|
| FONDECYT |
| CONICYT |
| Nucleus Millenium Chemical Processes and Catalysis |
| National Science Center in Poland |
| ACC Cyfronet AGH |
| Agradecimiento |
|---|
| Contract grant sponsor: Nucleus Millenium Chemical Processes and Catalysis; Contract grant number: 120082; Contract grant sponsor: FONDECYT; Contract grant number: 1141098; Contract grant sponsor: CONICYT (Doctoral and Research Stay Fellowships, to S.D.); Contract grant sponsor: National Science Center in Poland; Contract grant number: NN204 198040; Contract grant sponsor: ACC Cyfronet AGH (PL-Grid Infrastructure and resources provided) |