Intermolecular interactions : use of small basis sets in ab initio calculations

1984 ◽  
Vol 107 ◽  
pp. 49-57 ◽  
Author(s):  
E. Kochanski
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Intermolecular Interactions ◽  
Basis Sets

Uncontracted basis sets for ab initio calculations of muonic atoms and molecules

2018 ◽  
Vol 118 (21) ◽  
pp. e25755 ◽  
Author(s):  
Mihkel Ugandi ◽  
Ignacio Fdez. Galván ◽  
Per-Olof Widmark ◽  
Roland Lindh
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Basis Sets ◽  
Atoms And Molecules ◽  
Muonic Atoms

Conformational Stability and Structural Determination of Vinyldichlorosilane by ab initio Calculations

1999 ◽  
Vol 54 (8-9) ◽  
pp. 503-506
Author(s):  
Mohammad A. Qtaitat
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structural Parameters ◽  
Conformational Stability ◽  
Basis Sets ◽  
Structural Determination

The Conformational stability and barriers of interconversion between the eis and gauche conformers of vinyldichlorosilane, CH2CHSiHCl2 , have been studied using ab initio calculations employing the RHF/3-21G* and RHF/6-31G* basis sets. The eis conformer was found to be more stable than the gauche one by 45 cm-1 (539 J/mol) and 140 cm-1 (1.68 kJ/mol) from the RHF/3-21G* and RHF/6-31G* basis sets, respectively. Additionally, the structural parameters of both rotamers have been calculated. These results are compared with results of related molecules.

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