Cyclobutadiene automerization and rotation of ethylene: Energetics of the barriers by using Spin-polarized wave functions
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Título: | Cyclobutadiene automerization and rotation of ethylene: Energetics of the barriers by using Spin-polarized wave functions |
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Autor/es: | San-Fabián, Emilio | Moscardó Llorens, Federico |
Grupo/s de investigación o GITE: | Química Cuántica |
Centro, Departamento o Servicio: | Universidad de Alicante. Departamento de Química Física | Universidad de Alicante. Instituto Universitario de Materiales |
Palabras clave: | Spin-polarized wave functions | Spin-projected calculations | Electron correlation |
Área/s de conocimiento: | Química Física |
Fecha de publicación: | 5-jul-2014 |
Editor: | Wiley Periodicals |
Cita bibliográfica: | Journal of Computational Chemistry. 2014, 35(18): 1356-1363. doi:10.1002/jcc.23630 |
Resumen: | Spin-projected spin polarized Møller–Plesset and spin polarized coupled clusters calculations have been made to estimate the cyclobutadiene automerization, the ethylene torsion barriers in their ground state, and the gap between the singlet and triplet states of ethylene. The results have been obtained optimizing the geometries at MP4 and/or CCSD levels, by an extensive Gaussian basis set. A comparative analysis with more complex calculations, up to MP5 and CCSDTQP, together with others from the literature, have also been made, showing the efficacy of using spin-polarized wave functions as a reference wave function for Møller–Plesset and coupled clusters calculations, in such problems. |
Patrocinador/es: | Financial support by the Spanish MCYT (Grant FIS2009-10325 and FIS2012-35880) and the Universidad de Alicante is gratefully acknowledged. |
URI: | http://hdl.handle.net/10045/46343 |
ISSN: | 0192-8651 (Print) | 1096-987X (Online) |
DOI: | 10.1002/jcc.23630 |
Idioma: | eng |
Tipo: | info:eu-repo/semantics/article |
Derechos: | © 2014 Wiley Periodicals, Inc. |
Revisión científica: | si |
Versión del editor: | http://dx.doi.org/10.1002/jcc.23630 |
Aparece en las colecciones: | INV - QC - Artículos de Revistas |
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2014_San-Fabian_Moscardo_JCC_final.pdf | Versión final (acceso restringido) | 401,21 kB | Adobe PDF | Abrir Solicitar una copia |
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