Barrier heights, reaction energies and bond dissociation energies for RH + HO<sub>2</sub> reactions with coupled-cluster theory, density functional theory and diffusion quantum Monte Carlo methods.

Zhou, Xiaojun; Cao, Zhanli; Wang, Fan; Wang, Zhifan

Barrier heights, reaction energies and bond dissociation energies for RH + HO₂ reactions with coupled-cluster theory, density functional theory and diffusion quantum Monte Carlo methods.

Zhou, Xiaojun; Cao, Zhanli; Wang, Fan; Wang, Zhifan.

Afiliação

Zhou X; Department of Physics, Shaanxi University of Science and Technology, Xi'an, 710021, P. R. China. xiaojunzhou82@163.com.
Cao Z; School of Science, Xi'an University of Posts and Telecommunications, Xi'an, 710121, P. R. China.
Wang F; Institute of Atomic and Molecular Physics, Key Laboratory of High Energy Density Physics and Technology, Ministry of Education, Sichuan University, Chengdu, P. R. China.
Wang Z; School of Electronic Engineering, Chengdu Technological University, Chengdu, P. R. China.

Phys Chem Chem Phys ; 25(1): 341-350, 2022 Dec 21.

Article em En | MEDLINE | ID: mdl-36477176

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article