Published August 2011
| Version v1
Journal article
Ab initio study of mixed clusters of water and N,N'-dimethyl ethyleneurea
Creators
- 1. National Institute for Research and Development of Isotopic and Molecular Technologies, Cluj-Napoca (Romania)
- 2. Paul Scherrer Institut, PSI (Switzerland)
- 3. Research Institute for Solid State Physics and Optics, Budapest (Hungary)
Description
Intermolecular interactions between a single water and two N,N'-dimethyl ethyleneurea (DMEU) molecules have been investigated using local and density fitting approximations of the standard Moller-Plesset perturbation theory (DF-LMP2) with the aug-cc-pVTZ basis set.
Additional details
Publishing Information
- Journal Title
- Ukrayins'kij Fyizichnij Zhurnal (Kyiv)
- Journal Volume
- 56
- Journal Issue
- no.8
- Journal Page Range
- p. 798-803
- ISSN
- 0372-400X
Conference
- Title
- modern problems
- Acronym
- Physics of liquid matter
- Dates
- 21-24 May 2010
- Place
- Kyiv (Ukraine)
INIS
- Country of Publication
- Ukraine
- Country of Input or Organization
- Ukraine
- INIS RN
- 43128701
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- APPROXIMATIONS; DIMERS; ETHYLENE; MOLECULAR CLUSTERS; MOLECULES; PERTURBATION THEORY; UREA; WATER
- Descriptors DEC
- ALKENES; AMIDES; CALCULATION METHODS; CARBONIC ACID DERIVATIVES; HYDROCARBONS; HYDROGEN COMPOUNDS; ORGANIC COMPOUNDS; ORGANIC NITROGEN COMPOUNDS; OXYGEN COMPOUNDS