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Proton-donor properties of water and ammonia in van der Waals complexes. Be–H2O and Be–NH3.

Authors :
Chal\asinski, G.
Szczesniak, M. M.
Scheiner, S.
Source :
Journal of Chemical Physics; 5/1/1993, Vol. 98 Issue 9, p7020, 9p
Publication Year :
1993

Abstract

The potential energy surfaces (PES) of Be–H2O and Be–NH3 are studied with particular attention to characterization of proton-donor properties of water and ammonia. Calculations were performed by means of both supermolecular and intermolecular Mo\ller Plesset perturbation theory. The Be–H2O PES reveals two van der Waals minima: the C2v minimum (De=176 cm-1, Re=6.5 bohr), and the H-bonded minimum (De=161 cm-1, Re=7.5 bohr), separated by a barrier of 43 cm-1 at the T-shaped configuration. The Be–NH3 PES reveals only one van der Waals minimum, at the C3v configuration (De=260 cm-1, Re=6.5 bohr) and a saddle point at the H-bonded geometry. The locations of the minima as well as the anisotropy of the interaction are determined by the anisotropy of electric polarization contribution, embodied by the self-consistent-field (SCF)-deformation and perturbation induction energies. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
98
Issue :
9
Database :
Complementary Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
7618615