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.

Theoretical study on the insertion reaction of CH(X2Π) with CH4

1997 ◽  
Vol 75 (7) ◽  
pp. 996-1001 ◽  
Author(s):  
Zhi-Xiang Wang ◽  
Ming-Bao Huang. ◽  
Ruo-Zhuang Liu
Keyword(s):  
Electron Correlation ◽  
Energy Surface ◽  
Theoretical Study ◽  
Reaction Path ◽  
Basis Sets ◽  
Insertion Reaction ◽  
Molecular Orbital Calculations ◽  
Insertion Reactions ◽  
Moller Plesset ◽  
Ch Radical

The CH + CH4 reaction has been studied by means of ab initio molecular orbital calculations incorporating electron correlation with Møller–Plesset perturbation theory up to second and fourth orders with the 6-31G(d,p) and 6-311++G(2d,p) basis sets. An energetically feasible insertion reaction path has been found in the potential energy surface that confirms the experimental proposal for the mechanism of the CH + CH4 reaction. The feature of the mechanism for the CH + CH4 insertion reaction is found to be different from the feature of the mechanisms for the CH + NH3, CH + H2O, and CH + HF insertion reactions, but somewhat similar to that for the CH2 + CH4 insertion reaction. Energetic results for the CH + CH4 reactions are in agreement with experiment. Keywords: CH radical, methane, reaction mechanism.

Ab initio study of the configuration and protonation of thiocarbamic acid

1989 ◽  
Vol 54 (2) ◽  
pp. 297-302
Author(s):  
Milan Remko
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Intramolecular Hydrogen Bond ◽  
Electron Correlation ◽  
Ab Initio Study ◽  
Proton Affinities ◽  
Moller Plesset ◽  
Intramolecular Hydrogen ◽  
Very High ◽  
Atomic Populations

The ab initio SCF method was applied to a conformation study of thiocarbamic acid. The 3-21 G calculations revealed that the trans isomer with the O-H···S intramolecular hydrogen bond is more stable than the cis isomer. The calculated rotational barrier for the rotation about the central C-N bond is very high, 125.5 kJ mol-1; this value, however, decreased to 106.2 kJ mol-1 by electron correlation determined at the 2nd order Moller-Plesset perturbation level. Proton affinities for the protonation of the electronegative atoms in the acid increase in the order of the atoms N, O and S. Changes in the Mulliken gross atomic populations are examined in dependence on the configuration and protonation of the acid.

Ab initio study on the methanol-water cation radical potential energy surface

1993 ◽  
Vol 87 (1-2) ◽  
pp. 97-105 ◽  
Author(s):  
Rudolf Burcl ◽  
Pavel Hobza
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Cation Radical ◽  
Ab Initio Study

Electron Affinity of Hydrogen Peroxide and the [H2,O2]•-Potential Energy Surface. A Comparative DFT and ab Initio Study

1996 ◽  
Vol 100 (1) ◽  
pp. 100-110 ◽  
Author(s):  
Jan Hrušák ◽  
Heike Friedrichs ◽  
Helmut Schwarz ◽  
Holy Razafinjanahary ◽  
Henry Chermette
Keyword(s):  
Hydrogen Peroxide ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Electron Affinity ◽  
Energy Surface ◽  
Ab Initio Study

An ab initio study of the potential energy surface of methylamine dimer

2002 ◽  
Vol 586 (1-3) ◽  
pp. 225-234 ◽  
Author(s):  
Enrique M Cabaleiro-Lago ◽  
Jesús Rodrı́guez-Otero
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Ab Initio Study

Characterization of intermediates on the 1O2 + R2S potential energy surface. A high-level ab initio study

1998 ◽  
Vol 422 (1-3) ◽  
pp. 123-132 ◽  
Author(s):  
Christine Shangguan ◽  
Michael A. McAllister
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Ab Initio Study ◽  
High Level

Rearrangement of the Fulminate Anion (CNO-) to the Cyanate Anion (OCN-). Possible Intermediacy of the Oxazirinyl Anion

1986 ◽  
Vol 39 (6) ◽  
pp. 913 ◽  
Author(s):  
WK Li ◽  
J Baker ◽  
L Radom
Keyword(s):  
Gas Phase ◽  
Electron Correlation ◽  
Basis Set ◽  
Intramolecular Rearrangement ◽  
Molecular Orbital Calculations ◽  
Potential Well ◽  
Electron Loss ◽  
Diffuse Function ◽  
Moller Plesset ◽  
High Level

The rearrangement of the fulminate anion (CNO-) to the cyanate anion (OCN-) has been examined by using high-level ab initio molecular orbital calculations which include a diffuse-function-augmented polarization basis set and electron correlation incorporated at the full fourth-order Moller-Plesset level (MP4). The reaction is predicted to be exothermic by 275 kJ mol-1. Our best calculations indicate theinvolvement of a metastable cyclic oxazirinyl anion intermediate. However, this lies in an extremely shallow potential well and, in contrast to the predictions of semiempirical calculations, is unlikely to have more than a fleeting existence. The fulminate and cyanate anions are calculated to be stable with respect to electron loss and stable with respect to intramolecular rearrangement; accordingly, both should be observable gas-phase species.

Ab initio study of the potential energy surface for the interaction of sodium(1+) with molecular hydrogen and the geometries and energies of Na+(H2)n, n = 2-4

1993 ◽  
Vol 97 (5) ◽  
pp. 1011-1018 ◽  
Author(s):  
M. F. Falcetta ◽  
J. L. Pazun ◽  
M. J. Dorko ◽  
D. Kitchen ◽  
P. E. Siska
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Molecular Hydrogen ◽  
Energy Surface ◽  
Ab Initio Study

Ab Initio Study of s-trans-1,3-Butadiene Using Various Levels of Basis Set and Electron Correlation: Force Constants and Exponentially Scaled Vibrational Frequencies

1995 ◽  
Vol 99 (7) ◽  
pp. 1913-1918 ◽  
Author(s):  
Jin Yong Lee ◽  
Ohyeon Hahn ◽  
Sang Joo Lee ◽  
Hyuk Soon Choi ◽  
Hansu Shim ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electron Correlation ◽  
Vibrational Frequencies ◽  
Force Constants ◽  
Basis Set ◽  
Ab Initio Study

Ab initio study of the stationary points on the potential energy surface for the acetylene hydrogen-bonded tetramer

1991 ◽  
Vol 228 ◽  
pp. 191-199 ◽  
Author(s):  
Wagner B. De Almeida ◽  
Alan Hinchliffe ◽  
J. Simon Craw
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Stationary Points ◽  
Ab Initio Study ◽  
Hydrogen Bonded
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