Ab initio study of the sulfur dioxide ion-molecule complex: (SO2)2+

1990 ◽  
Vol 94 (23) ◽  
pp. 8553-8557 ◽  
Author(s):  
Michael L. McKee
Keyword(s):  
Sulfur Dioxide ◽  
Ab Initio ◽  
Ab Initio Study

Influence of coligands on the .eta.1-coordination mode of sulfur dioxide in L3NiSO2 complexes. A pseudopotential ab initio study

1992 ◽  
Vol 31 (4) ◽  
pp. 559-562 ◽  
Author(s):  
Joachim Reinhold ◽  
Matthias Schueler ◽  
Thomas Hoffmann ◽  
Eberhard Wenschuh
Keyword(s):  
Sulfur Dioxide ◽  
Ab Initio ◽  
Coordination Mode ◽  
Ab Initio Study

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Carrier Transport in 2-D Materials: an Ab Initio Study

2019 ◽  
Author(s):  
Mathieu Luisier ◽  
Aron Szabo ◽  
Cedric Klinkert ◽  
Christian Stieger ◽  
Martin Rau ◽  
...  
Keyword(s):  
Ab Initio ◽  
Carrier Transport ◽  
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.

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