A systematic ab initio study of the equilibrium geometry and vibrational wave numbers of bismuthine

2004 ◽  
Vol 120 (22) ◽  
pp. 10404-10413 ◽  
Author(s):  
Jürgen Breidung ◽  
Walter Thiel ◽  
Detlev Figgen ◽  
Hermann Stoll
Keyword(s):  
Ab Initio ◽  
Equilibrium Geometry ◽  
Ab Initio Study ◽  
Wave Numbers

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.

Quantum chemical prediction of 2H-pyran vibration spectrum

1990 ◽  
Vol 55 (1) ◽  
pp. 10-20 ◽  
Author(s):  
Stanislav Böhm ◽  
Josef Kuthan
Keyword(s):  
Vibrational Spectrum ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Vibration Spectrum ◽  
Equilibrium Geometry ◽  
Heterocyclic Molecule ◽  
Vibrational Transitions ◽  
Correlation Corrections

Ab initio MO optimalization of the 2H-pyran molecule leads to a defined equilibrium geometry of this so far not identified heterocyclic molecule and to a physical justification of its existence. More advanced nonempirical wavefunctions and temperature corrections indicate that heterocyclic molecule I is energetically less stable than non-cyclic isomers II and III. Wavenumbers of fundamental vibrational transitions of heterocycle I and also known (2E)-2,4-pentadienal (IIIb were calculated using 3-21 G wavefunctions. The vibrational spectrum of compound I is predicted on the basis of correlation corrections.

Sign in / Sign up

Export Citation Format

Share Document