Dynamics of the O + H2+ → OH+ + H, OH + H+ proton and hydrogen atom transfer reactions on the two lowest potential energy surfaces-Reference-Cited by-同舟云学术

Dynamics of the O + H2+ → OH+ + H, OH + H+ proton and hydrogen atom transfer reactions on the two lowest potential energy surfaces

Published:2017 Issue:5 Volume:19 Page:3857-3868
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Martínez Rodrigo¹²³⁴⁵^ORCID,Paniagua Miguel⁶⁷⁸⁹¹⁰,Mayneris-Perxachs Jordi¹¹¹²¹³¹⁴¹⁵,Gamallo Pablo¹¹¹²¹³¹⁴¹⁵^ORCID,González Miguel¹¹¹²¹³¹⁴¹⁵^ORCID

Affiliation:

1. Departamento de Química

2. Universidad de La Rioja

3. C/Madre de Dios

4. 51

5. 26006 Logroño

6. Departamento de Química Física Aplicada

7. Universidad Autónoma de Madrid

8. C/Francisco Tomás y Valiente

9. 7

10. 28049 Cantoblanco

11. Departament de Química Física i IQTC

12. Universitat de Barcelona

13. C/Martí i Franquès 1

14. 08028 Barcelona

15. Spain

Abstract

The dynamics of the title reaction was studied using mainly the quasiclassical trajectory (QCT) method on the ground 1²A′′ (OH⁺ channel) and first excited 1²A′ (OH channel) potential energy surfaces (PESs) employing ab initio analytical representations of the PESs developed by us.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C6CP08538E

Reference30 articles.

1. Potential energy surfaces and quasiclassical trajectory study of the O + H2+→ OH++ H, OH + H+proton and hydrogen atom transfer reactions and isotopic variants (D2+, HD+)

2. Born–Oppenheimer and Renner–Teller coupled-channel quantum reaction dynamics of O(3P) + H2+(X2Σg+) collisions

3. Time Dependent Quantum Dynamics Study of the Ne + H2+(v0 = 0–4, j0 = 1) → NeH+ + H Proton Transfer Reaction, Including the Coriolis Coupling. A System with Oscillatory Cross Sections

4. Resonances in the Ne + H2+ → NeH+ + H Proton-Transfer Reaction

5. Ab initio analytical potential energy surface and quasiclassical trajectory study of the O+(4S)+H2(X 1Σg+)→OH+(X 3Σ−)+H(2S) reaction and isotopic variants

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