Ab initio study of proton transfers including effects of electron correlation

1983 ◽  
Vol 23 (2) ◽  
pp. 739-751 ◽  
Author(s):  
Steve Scheiner ◽  
Malgorzata M. Szcz??l?niak ◽  
Larry D. Bigham
Keyword(s):  
Ab Initio ◽  
Electron Correlation ◽  
Ab Initio Study ◽  
Proton Transfers

scholarly journals An ab initio study on the insertion reactions of CH [X2II] with NH3, H2O, and HF

1996 ◽  
Vol 74 (6) ◽  
pp. 910-917 ◽  
Author(s):  
Zhi-Xiang Wang ◽  
Ruo-Zhuang Liu ◽  
Ming-Bao Huang ◽  
Zhonghua Yu
Keyword(s):  
Ab Initio ◽  
Electron Correlation ◽  
Lower Energy ◽  
Energy Surface ◽  
Molecular Orbital Calculations ◽  
Ab Initio Study ◽  
Insertion Reactions ◽  
Moller Plesset ◽  
Ch Radical ◽  
Water Hydrogen

The mechanisms of the reactions of CH (X2II) with NH3, H2O, and HF have been studied by means of ab initio molecular orbital calculations incorporating electron correlation with Møller–Plesset perturbation theory up to the second order. For each of the three CH reactions, the insertion path has been found in the potential energy surface; in the calculated insertion path there exists an intermediate complex prior to the transition state that has a lower energy than the reactants. Energetic results indicate that insertion paths are favourable channels for these CH reactions, which is in line with proposals based on kinetic experiments. Key words: CH radical, ammonia, water, hydrogen fluoride, reaction mechanism.

Ab initio study of a Bi3+ impurity in Cs2NaYCl6 and Y2O3: Comparison of perturbative and variational electron correlation methods

2006 ◽  
Vol 125 (17) ◽  
pp. 174709 ◽  
Author(s):  
Florent Réal ◽  
Valérie Vallet ◽  
Jean-Pierre Flament ◽  
Joël Schamps
Keyword(s):  
Ab Initio ◽  
Electron Correlation ◽  
Ab Initio Study ◽  
Correlation Methods
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