English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/65197
Share/Impact:
Statistics
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:

Title

An ab initio determination of the bending-torsion-torsion spectrum of dimethyl ether, CH3OCH3 and CD3OCD3

AuthorsSenent, María Luisa ; Moule, D. C.; Smeyers, Y. G.
Issue Date1995
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 102: 5952-5959 (1995)
AbstractWe have calculated the potential energy hypersurface of dimethyl ether with respect to the COC bending coordinate α and the torsional angles of the two methyl groups, θ1 and θ2. Two sets of ab initio calculations were carried out. The first was made at the level MP2/6-31G(d,p) in which the structural coordinates were fully relaxed except for the grid points on the hypersurface. More extensive calculation were carried out with MP4 corrections for electron correlation with the same molecular structure. The torsional bending Hamiltonian matrix was symmetrized by the operations of the G36 nonrigid group and was solved variationally. The effect of explicitly considering the bending mode in the three-dimensional treatment was determined by a comparison to the two-dimensional model in which the flexibility of the frame was absorbed into the calculation by the fully relaxed method. It was found that the three-dimensional calculation gave a much better account of the (3θ1)sin(θ2) intermode coupling than the two-dimensional treatment. © 1995 American Institute of Physics.
URIhttp://hdl.handle.net/10261/65197
DOI10.1063/1.469329
Identifiersdoi: 10.1063/1.469329
issn: 0021-9606
Appears in Collections:(CFMAC-IEM) Artículos
Files in This Item:
File Description SizeFormat 
Senent.pdf380,35 kBAdobe PDFThumbnail
View/Open
Show full item record
Review this work
 

Related articles:


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.