Fully coupled (J > 0) time-dependent wave-packet calculations using hyperspherical coordinates for the H + O2 reaction on the CHIPR potential energy surface-Reference-Cited by-同舟云学术

Fully coupled (J > 0) time-dependent wave-packet calculations using hyperspherical coordinates for the H + O2 reaction on the CHIPR potential energy surface

Published:2019 Issue:36 Volume:21 Page:20166-20176
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ghosh Sandip¹²³⁴,Sharma Rahul⁵⁶⁷⁴,Adhikari Satrajit¹²³⁴^ORCID,Varandas António J. C.⁸⁹¹⁰¹¹¹²^ORCID

Affiliation:

1. School of Chemical Sciences

2. Indian Association for the Cultivation of Science

3. Kolkata-700032

4. India

5. Department of Chemistry

6. St. Xaviers' College

7. Kolkata-700016

8. School of Physics and Physical Engineering

9. Qufu Normal University

10. 273165 Qufu

11. China

12. Departamento de Química, and Centro de Química

Abstract

ICS calculation by time dependent wavepacket approach for H + O₂ reaction using non-zero J values.

Funder

Science and Engineering Research Board

Fundação para a Ciência e a Tecnologia

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP03171E

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4. Combined-hyperbolic-inverse-power-representation of potential energy surfaces: A preliminary assessment for H3 and HO2

5. The potential energy surface of the HO2 molecular system

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