Quasi-classical Trajectory Study of the Ne + H2+ → NeH+ + H Reaction Based on Global Potential Energy Surface

Xiao, Jing; Yang, Chuan‐Lu; Tong, Xiao-Fei; Wang, Meishan; Ma, Xiao‐Guang

doi:10.1021/jp108922c

Cited by 18 publications

(28 citation statements)

References 34 publications

(97 reference statements)

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“…It is then not surprising that the structure and dynamics of, for example, RgH + 2 (Rg = He, Ne, Ar) systems, have been the subject of a large number of both theoretical and experimental studies: ab initio electronic structure, ro-vibrational spectra, reaction cross sections, and rate constants have been calculated before. 4,[6][7][8][15][16][17][18][19][20][21][22][23][24][25][26] Complexes containing two rare gas atoms and a proton are also well studied. 12,[27][28][29][30][31][32][33][34][35][36] Both RgH + 2 a) t.gonzalez.lezana@csic.es b) adi07@iitg.ernet.in and [RgHRg/Rg ] + cases are found to display a global potential energy minimum at the collinear configuration.…”

Section: Introductionmentioning

confidence: 99%

Wave packet and statistical quantum calculations for the He + NeH+ → HeH+ + Ne reaction on the ground electronic state

Koner

Barrios

González‐Lezana

et al. 2014

The Journal of Chemical Physics

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A real wave packet based time-dependent method and a statistical quantum method have been used to study the He + NeH(+) (v, j) reaction with the reactant in various ro-vibrational states, on a recently calculated ab initio ground state potential energy surface. Both the wave packet and statistical quantum calculations were carried out within the centrifugal sudden approximation as well as using the exact Hamiltonian. Quantum reaction probabilities exhibit dense oscillatory pattern for smaller total angular momentum values, which is a signature of resonances in a complex forming mechanism for the title reaction. Significant differences, found between exact and approximate quantum reaction cross sections, highlight the importance of inclusion of Coriolis coupling in the calculations. Statistical results are in fairly good agreement with the exact quantum results, for ground ro-vibrational states of the reactant. Vibrational excitation greatly enhances the reaction cross sections, whereas rotational excitation has relatively small effect on the reaction. The nature of the reaction cross section curves is dependent on the initial vibrational state of the reactant and is typical of a late barrier type potential energy profile.

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Section: Introductionmentioning

confidence: 99%

Wave packet and statistical quantum calculations for the He + NeH+ → HeH+ + Ne reaction on the ground electronic state

Koner

Barrios

González‐Lezana

et al. 2014

The Journal of Chemical Physics

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“…Then the analytical potential energy surface for the same reaction was "Ezman Karabulut The effect of the rotation energies of h2+ molecule on the ne + h2+ --> neh+ + h reaction…" established and the vibrational states of the initial hydrogen ion in certain energies were discussed. However, since this potential energy surface is very similar to the previous energy surface, no dynamic calculations have been made on this potential [5]. By similar to previous work, CC calculations have been made in the range of 0-2.0 eV collision energy over certain vibrational states of hydrogen molecule ion and the resonance states in the obtained cross-sections were discussed.…”

Section: Introductionmentioning

confidence: 82%

H2+ MOLEKÜLÜNÜN DÖNME ENERJİLERİNİN Ne + H2+  NeH+ + H REAKSİYONU ÜZERİNDEKİ ETKİSİ

Karabulut

2018

Sakarya University Journal of Science

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The noble gas atoms such as He, Ne and Ar have significantly electronic ionization values around liquid nitrogen temperature (at low temperature values). Because of this feature, the noble gases which are used for some gas detectors, and which is related certain chemical process occurring in the low temperature regions of atmosphere are encouraged to be researched. The chemical reactions subjected to these noble gas atoms have been believed to exhibit important behaviors at the same temperature values. The investigation of their quantum effects in particular energy range and the dependence on temperature of chemical reactions consisting of atom-diatom molecular systems include the subject of reaction dynamics. The title reaction has showed stable structure feature in the interaction region which is the nearest interatomic distance. For this reason, it causes to be examined of dynamic effects by depending on quantum states of initial hydrogen ion. The contributions of angular behaviors of hydrogen ion related to total angular momentum and the effects of these behaviors to reaction formations are examined via three dimensional quantum mechanical methods.

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“…Reactions of an Rg atom with hydrogen molecular ion, H

, are possibly among the most commonly studied processes of this kind due to their relevance in the early universe chemistry [ 3 , 13 ]. The dynamics of Rg + H

RgH

+ H have been investigated in a series of works along the years [ 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 , 22 , 23 , 24 ]. Theoretical calculations are usually restricted to the ground electronic potential energy surface (PES) which exhibits a minimum along the reaction path.…”

Section: Introductionmentioning

confidence: 99%

Atom–Diatom Reactive Scattering Collisions in Protonated Rare Gas Systems

et al. 2021

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The study of the dynamics of atom–diatom reactions involving two rare gas (Rg) atoms and protons is of crucial importance given the astrophysical relevance of these processes. In a series of previous studies, we have been investigating a number of such Rg(1)+ Rg(2)H+→ Rg(2)+ Rg(1)H+ reactions by means of different numerical approaches. These investigations comprised the construction of accurate potential energy surfaces by means of ab initio calculations. In this work, we review the state-of-art of the study of these protonated Rg systems making special emphasis on the most relevant features regarding the dynamical mechanisms which govern these reactive collisions. The aim of this work therefore is to provide an as complete as possible description of the existing information regarding these processes.

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Quasi-classical Trajectory Study of the Ne + H₂⁺ → NeH⁺ + H Reaction Based on Global Potential Energy Surface

Cited by 18 publications

References 34 publications

Wave packet and statistical quantum calculations for the He + NeH+ → HeH+ + Ne reaction on the ground electronic state

Wave packet and statistical quantum calculations for the He + NeH+ → HeH+ + Ne reaction on the ground electronic state

H2+ MOLEKÜLÜNÜN DÖNME ENERJİLERİNİN Ne + H2+  NeH+ + H REAKSİYONU ÜZERİNDEKİ ETKİSİ

Atom–Diatom Reactive Scattering Collisions in Protonated Rare Gas Systems

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