An accurate multi-channel multi-reference full-dimensional global potential energy surface for the lowest triplet state of H2O2-Reference-Cited by-同舟云学术

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An accurate multi-channel multi-reference full-dimensional global potential energy surface for the lowest triplet state of H2O2

Published:2016 Issue:43 Volume:18 Page:29825-29835
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Li Jun¹²³⁴⁵,Dawes Richard⁶⁷⁸⁹,Guo Hua⁵¹⁰¹¹⁹

Affiliation:

1. School of Chemistry and Chemical Engineering

2. Chongqing University

3. Chongqing 401331

4. China

5. Department of Chemistry and Chemical Biology

6. Department of Chemistry

7. Missouri University of Science and Technology

8. Rolla

9. USA

10. University of New Mexico

11. Albuquerque

Abstract

A full dimensional potential energy surface for the lowest triplet state of H₂O₂ was developed at the MRCI-F12 level.

Funder

National Science Foundation

U.S. Department of Energy

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP06232F

Reference84 articles.

1. Comprehensive H2 /O2 kinetic model for high-pressure combustion

2. Comparison of the performance of several recent hydrogen combustion mechanisms

3. Crossed-Beams and Theoretical Studies of the O(3P) + H2O → HO2 + H Reaction Excitation Function

4. Kinetics of Methane Oxidation

5. Rate constant of OH + OH = H2O + O from 1500 to 2000 K

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