Ab initio study of mixed clusters of water and N,N′-dimethylethyleneurea

Bende, A. and Almásy, László (2011) Ab initio study of mixed clusters of water and N,N′-dimethylethyleneurea. UKRAINIAN JOURNAL OF PHYSICS, 56 (8). pp. 796-800. ISSN 2071-0186

Preview

Text 560807p.pdf Download (742kB) | Preview

Abstract

Intermolecular interactions between a single water and two N,N′-dimethylethyleneurea (DMEU) molecules have been investigated using local and density-fitting approximations of the standard Moller-Plesset perturbation theory (DF-LMP2) with the aug-ccpVTZ basis set. Six stable configurations have been found. In the first three, the water molecule intercalates between two DMEU molecules. In the next three configurations, the water molecule is attached to a stacked DMEU dimer, and these structures are more stable than the first three. These results support the view that DMEU molecules can form contact pairs in dilute aqueous solutions. © 2011.

Actions (login required)

Edit Item