Ab initio study of the molecular structures, force fields, and vibrational spectra of alkaline metal fluoride dimers MM′F2 (M, M′=Li, Na, K)

1998 ◽  
Vol 39 (2) ◽  
pp. 158-168 ◽  
Author(s):  
V. G. Solomonik ◽  
V. V. Sliznev
Keyword(s):  
Ab Initio ◽  
Vibrational Spectra ◽  
Force Fields ◽  
Molecular Structures ◽  
Metal Fluoride ◽  
Alkaline Metal ◽  
Ab Initio Study

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

Sign in / Sign up

Export Citation Format

Share Document