ChemInform Abstract: AB INITIO STUDY OF HYDROGEN FLUORIDE-PHOSPHINE AND HYDROGEN CHLORIDE-PHOSPHINE COMPLEXES INCLUDING THE EFFECTS OF ELECTRON CORRELATION

1984 ◽  
Vol 15 (52) ◽  
Author(s):  
Z. LATAJKA ◽  
S. SCHEINER
Keyword(s):  
Ab Initio ◽  
Hydrogen Chloride ◽  
Hydrogen Fluoride ◽  
Electron Correlation ◽  
Ab Initio Study ◽  
Phosphine Complexes

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 on mixed methanol–hydrogen chloride dimer and trimers

2004 ◽  
Vol 393 (1-3) ◽  
pp. 228-235 ◽  
Author(s):  
Agnieszka Andrzejewska ◽  
Joanna Sadlej
Keyword(s):  
Ab Initio ◽  
Hydrogen Chloride ◽  
Ab Initio Study

Ab initio study of the cyclopropane–hydrogen fluoride dimer

1991 ◽  
Vol 87 (9) ◽  
pp. 1293-1296 ◽  
Author(s):  
John Simon Craw ◽  
Marco Antonio Chaer Nascimento ◽  
Mozart N. Romos
Keyword(s):  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Ab Initio Study

An ab initio study of the complexes of hydrogen fluoride with the chloromethanes

1993 ◽  
Vol 97 (38) ◽  
pp. 9650-9656 ◽  
Author(s):  
Janet E. Del Bene ◽  
Howard D. Mettee
Keyword(s):  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Ab Initio Study
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