PROTON-DONOR PROPERTIES OF WATER AND AMMONIA IN VANDERWAALS COMPLEXES WITH RARE-GAS ATOMS - KR-H2O AND KR-NH3

被引:32
作者
CHALASINSKI, G
SZCZESNIAK, MM
SCHEINER, S
机构
[1] OAKLAND UNIV,DEPT CHEM,ROCHESTER,MI 48309
[2] UNIV WARSAW,DEPT CHEM,PL-02093 WARSAW,POLAND
关键词
D O I
10.1063/1.463440
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The perturbation theory of intermolecular forces in conjunction with the supermolecular Moller-Plesset perturbation theory is applied to the analysis of the potential-energy surfaces of Kr-H2O and Kr-NH3 complexes. The valleylike minimum region on the potential-energy surface of Kr-H2O ranges from the coplanar geometry with the C2 axis of H2O nearly per-pendicular to the O-Kr axis (T structure) to the H-bond structure in which Kr faces the H atom of H2O. Compared to the previously studied Ar-H2O [J. Chem. Phys. 94, 2807 (1991)] the minimum has more of the H-bond character. The minimum for Kr-NH3 corresponds to the T structure only, in accordance to the result for Ar-NH3 [J. Chem. Phys. 91, 7809 (1989)]. The minima in Kr-H2O and Kr-NH3 are roughly 27% and 19%, respectively, deeper than for the analogous Ar complexes. To examine the proton-donor abilities of O-H and N-H bonds the ratios of the deformation energy to dispersion energy are considered. They reflect fundamental differences between the two bonds and explain why NH3 is not capable of forming the H-bond structures to rare-gas atoms.
引用
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页码:8181 / 8187
页数:7
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