Journal ArticleDOI
Potential surface for the collinear collision of Ne and H2
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TLDR
In this paper, a potential energy surface for the NeH2+ reaction has been obtained in the LCAO-MO-SCF approximation, which indicates that the reaction Ne+H2 +→NeH++H should proceed with an endoergicity of 12 kcal/mole, in agreement with the experimental results of Chupka and Russell.Abstract:
A potential energy surface for the Ne–H2+ reaction has been obtained in the LCAO–MO–SCF approximation. Analysis of the surface indicates that the reaction Ne+H2+→NeH++H should proceed with an endoergicity of 12 kcal/mole, in agreement with the experimental results of Chupka and Russell. Several procedures for parameterizing a diatomics‐in‐molecules (DIM) representation of the NeH2+ surface are considered. The results show that an accurate representation of the SCF surface can be obtained from the DIM model using a minimum of diatomic and triatomic data.read more
Citations
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Reactive molecular collision calculations
TL;DR: In this paper, a review of the recent progress in reactive molecular collision calculations is reviewed, including the classification of theories of reactive scattering, the accuracy of ab initio potential energy surface calculations, global and local methods for fitting ab-i-ion potential energy surfaces in a form useful for scattering calculations, and recent developments in exact and approximate quantum, semiclassical and classical theories of chemical reactions.
Journal ArticleDOI
A state-selected study of the H-2(+) (X,v(+)=0-17,N+=1)+Ne proton transfer reaction using the pulsed-field ionization-photoelectron-secondary ion coincidence scheme
T. Zhang,X.-M. Qian,X. N. Tang,Cheuk-Yiu Ng,Y. Chiu,Dale J. Levandier,J. S. Miller,Rainer A. Dressler +7 more
TL;DR: In this article, the endothermic proton transfer reaction was investigated over a broad range of reactant vibrational energies using the pulsed-field ionization-photoelectron-secondary ion coincidence (PFI-PESICO) scheme.
Journal ArticleDOI
Exact quantum scattering study of the Ne+H(2) (+) reaction on a new ab initio potential energy surface.
TL;DR: In this work, the Coriolis coupling (CC) effect is taken into account and the magnitude and profile of the CC total cross sections for v=0 and j=1 over the collision energy range of 0.5-1.5 eV are found to be in good agreement with the available experimental measurements.
Journal ArticleDOI
Quantum scattering studies of long‐lived resonances for the reaction Ne+H+2→NeH++H
TL;DR: In this paper, the bending-corrected rotating linear model (BCRLM) is used to investigate the reaction of neon with H+2 (v=0, 3) using three different fits to the abinitio potential energy surface computed by Urban, Jaquet, and Staemmler.
References
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Journal ArticleDOI
Photoionization Study of Ion–Molecule Reactions in Mixtures of Hydrogen and Rare Gases
W. A. Chupka,Morley E. Russell +1 more
TL;DR: In this article, the reaction threshold for the reaction producing HeH+, NeH+, and ArH+ in mixtures of hydrogen with rare gases was studied by photoionization mass spectrometry.
Journal ArticleDOI
Ion‐Molecule and Chemi‐ionization Reactions in H2 by Photoionization
TL;DR: In this article, the production of H3+ by ion-molecule and chemi-ionization processes initiated by photon impact in H2 has been studied as a function of photon energy with resolution widths varying from 0.05 to 0.002 eV.
Journal ArticleDOI
Diatomics‐in‐molecules potential energy surfaces. I. First‐row triatomic hydrides
TL;DR: In this paper, the diatomics-in-molecules formalism is presented in a way which explicitly accounts for the directional nature of chemical bonding, and the outlook for the method is discussed, with emphasis on the construction of potential energy surfaces adequate for the description of molecular collision processes.
Journal ArticleDOI
Ion-molecule reactions of the rare gases with hydrogen. Part 1.—Diatomics-in-molecules potential energy surface for ArH+2
P. J. Kuntz,A. C. Roach +1 more
TL;DR: In this paper, the potential energy surfaces for the rare gas-hydrogen ion-molecule reactions were calculated by the method of diatomics in molecules (DIM), the theory of which is conveniently summarized in matrix notation.
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