The least-motion insertion reaction methylene(1A1) + molecular hydrogen .fwdarw. methane. Theoretical study of a process forbidden by orbital symmetry

1976 ◽  
Vol 98 (7) ◽  
pp. 1653-1658 ◽  
Author(s):  
Charles W. Bauschlicher ◽  
Henry F. Schaefer ◽  
Charles F. Bender
Keyword(s):  
Molecular Hydrogen ◽  
Theoretical Study ◽  
Insertion Reaction ◽  
Orbital Symmetry

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.

Theoretical Study of the Olefin Insertion Reaction in the Heterobimetallic Pt(H)(PH3)2(SnCl3)(C2H4) Compound

1998 ◽  
Vol 17 (10) ◽  
pp. 1961-1967 ◽  
Author(s):  
Willian R. Rocha ◽  
Wagner B. De Almeida
Keyword(s):  
Theoretical Study ◽  
Insertion Reaction

Theoretical study of cluster models and molecular hydrogen interaction with SnO2 [110] surface

1995 ◽  
Vol 335 (1-3) ◽  
pp. 167-174 ◽  
Author(s):  
João B.L. Martins ◽  
Elson Longo ◽  
Juan Andrés ◽  
C.A. Taft
Keyword(s):  
Molecular Hydrogen ◽  
Theoretical Study ◽  
Cluster Models ◽  
Hydrogen Interaction

scholarly journals A Theoretical Study on Vibrational Energies of Molecular Hydrogen and Its Isotopes Using a Semi-classical Approximation

2021 ◽  
Vol 21 (3) ◽  
pp. 725
Author(s):  
Redi Kristian Pingak ◽  
Albert Zicko Johannes ◽  
Fidelis Nitti ◽  
Meksianis Zadrak Ndii
Keyword(s):  
Molecular Hydrogen ◽  
Morse Potential ◽  
Theoretical Study ◽  
Potential Functions ◽  
Percentage Error ◽  
Quantization Rule ◽  
Classical Approximation ◽  
Vibrational Energies ◽  
Rosen Potential ◽  
Better Than

This study aims to apply a semi-classical approach using some analytically solvable potential functions to accurately compute the first ten pure vibrational energies of molecular hydrogen (H2) and its isotopes in their ground electronic states. This study also aims at comparing the accuracy of the potential functions within the framework of the semi-classical approximation. The performance of the approximation was investigated as a function of the molecular mass. In this approximation, the nuclei were assumed to move in a classical potential. The Bohr-Sommerfeld quantization rule was then applied to calculate the vibrational energies of the molecules numerically. The results indicated that the first vibrational transition frequencies (v1ß0) of all hydrogen isotopes were consistent with the experimental ones, with a minimum percentage error of 0.02% for ditritium (T2) molecule using the Modified-Rosen-Morse potential. It was also demonstrated that, in general, the Rosen-Morse and the Modified-Rosen-Morse potential functions were better in terms of calculating the vibrational energies of the molecules than Morse potential. Interestingly, the Morse potential was found to be better than the Manning-Rosen potential. Finally, the semi-classical approximation was found to perform better for heavier isotopes for all potentials applied in this study.

Theoretical study of energy transfer from N2(A 3Σ+u) to molecular hydrogen

1989 ◽  
Vol 91 (10) ◽  
pp. 6120-6130 ◽  
Author(s):  
Robert F. Sperlein ◽  
Michael F. Golde
Keyword(s):  
Energy Transfer ◽  
Molecular Hydrogen ◽  
Theoretical Study
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