Development and application of a hybrid method involving interpolation and ab initio calculations for the determination of transition states

2008 ◽  
Vol 129 (17) ◽  
pp. 174109 ◽  
Author(s):  
Anthony Goodrow ◽  
Alexis T. Bell ◽  
Martin Head-Gordon
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Hybrid Method ◽  
Transition States

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.

Rotational spectra of rare isotopic species of bromofluoromethane: Determination of the equilibrium structure from ab initio calculations and microwave spectroscopy

2007 ◽  
Vol 127 (16) ◽  
pp. 164302 ◽  
Author(s):  
Cristina Puzzarini ◽  
Gabriele Cazzoli ◽  
Agostino Baldacci ◽  
Alessandro Baldan ◽  
Christine Michauk ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Equilibrium Structure ◽  
Microwave Spectroscopy ◽  
Rotational Spectra ◽  
Isotopic Species
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