English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/110749
Compartir / Impacto:
Estadísticas
Add this article to your Mendeley library MendeleyBASE
Citado 2 veces en Web of Knowledge®  |  Ver citas en Google académico
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar otros formatos: Exportar EndNote (RIS)Exportar EndNote (RIS)Exportar EndNote (RIS)
Título

Vibrational energies for monodeuterated dimethyl ether based on high level ab initio potential energy surfaces

Autor Carvajal, M.; Senent, María Luisa ; Villa, M.; Domínguez Gómez, R.
Fecha de publicación 2014
EditorElsevier
Citación Chemical Physics Letters 592: 200- 205 (2014)
ResumenTorsion and COC bending vibrational energies for monodeuterated dimethyl ether are reported. A total number of 78 torsion-bending sublevels below 700 cm1 have been obtained using a three dimensional Hamiltonian at a CCSD(T)/aug-cc-VTZ level of theory. Guided by the results obtained for other dimethyl ether isotopologues, the Hamiltonian parameters have been readjusted to obtain a spectrum that is expected to lie closer to future experimental results. In addition to this, a torsional-torsional two dimensional potential has been derived projecting the three dimensional potential energy surface and the torsional barrier height and level splitting magnitudes have also been reckoned. 2013 Elsevier B.V. All rights reserved.
URI http://hdl.handle.net/10261/110749
DOI10.1016/j.cplett.2013.12.042
Identificadoresdoi: 10.1016/j.cplett.2013.12.042
issn: 0009-2614
Aparece en las colecciones: (CFMAC-IEM) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
accesoRestringido.pdf15,38 kBAdobe PDFVista previa
Visualizar/Abrir
Mostrar el registro completo
 



NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.