English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/136742
Compartir / Impacto:
Estadísticas
Add this article to your Mendeley library MendeleyBASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Título

Highly correlated ab initio calculations of non-rigid molecules: ethylene glycol

AutorBoussessi, R.; Senent, María Luisa ; Jaidane, N.
Fecha de publicación25-abr-2015
CitaciónAnharmonicity in médium-sized molecules and cluster (2015)
ResumenEthylene glycol (EG) represents a relevant organic molecule for astrochemical and atmosphere studies in gas phase. The most abundant isotopomer of ethylene glycol was detected in the interstellar medium [1]. Given its astrophysical importance, this discovery has been followed with great interest and a large number of ab initio studies have been carried out. Our main interest concerns internal rotation. Ethylene glycol is a non-rigid molecule since their ground state potential energy surface contains various minima. This molecule can exist in one of 27 conformers, and out of these 9 are unique. Very anharmonic torsional modes intertransform these minima which are separated by potential energy barriers. Tunneling effect splits their vibrational states. We present highly correlated ab initio calculations performed to help the assignments of spectra measured at very low temperatures. Using level CCSD(T) of theory, we determine the structures of the conformers, the energy barriers and the torsional potential energy surfaces. To obtain spectroscopic parameters for 24 modes neglected in the 3D-model, a full-dimensional analysis has been performed for all the conformers. Anharmonic spectroscopic properties were determined using second order Möller-Plesset theory (MP2). Our theoretical results are in good agreement with experimental microwave spectroscopy [2].
DescripciónAMOC 2015, Anharmonicity in médium-sized molecules and cluster, CSIC, Madrid (Spain), 26-30 April 2015; http://tct1.iem.csic.es/AMOC2015.htm
URIhttp://hdl.handle.net/10261/136742
Aparece en las colecciones: (CFMAC-IEM) Comunicaciones congresos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
Highly0001.pdf571,12 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.