Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
91 (1989), S. 1121-1125
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
In the first article of this series a study of the K+ ⋅⋅⋅H2 O interaction is presented. The calculations are done with the local density approximation using the Xα-LCAO-DVM approach. The polarization of the water molecule in the complex are compared with the polarization of water in several electrostatic fields (homogeneous field, point charge, field of K+ cation). The effect of exchange repulsion on the polarization is analyzed. A decomposition of the interaction energy as computed in the Xα approach is carried out. This shows that the various effects of the interaction are well reproduced by this approach.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.457184
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