Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI-Reference-Cited by-同舟云学术

Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI

Published:2017-09-07 Issue:9 Volume:147 Page:094306
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Powell Andrew D.¹,Dattani Nikesh S.²,Spada Rene F. K.³^ORCID,Machado Francisco B. C.⁴^ORCID,Lischka Hans⁵⁶^ORCID,Dawes Richard¹

Affiliation:

1. Department of Chemistry, Missouri University of Science and Technology, Rolla, Missouri 65409, USA

2. Department of Chemistry, Kyoto University, Kyoto, Japan

3. Departamento de Física, Universidade Federal do Espírito Santo, Vitória 29075-910, Espírito Santo, Brazil

4. Departamento de Química, Instituto Tecnológico de Aeronáutica, São José dos Campos, 12.228-900 São Paulo, Brazil

5. School of Pharmaceutical Science and Technology, Tianjin University, Tianjin 300072, People’s Republic of China

6. Institute for Theoretical Chemistry, University of Vienna, Währingerstrasse 17, A-1090 Vienna, Austria

Funder

U.S. Department of Energy (DOE)

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/am-pdf/10.1063/1.4990673

Reference59 articles.

1. Criegee Intermediates: What Direct Production and Detection Can Teach Us About Reactions of Carbonyl Oxides

2. Perspective: Spectroscopy and kinetics of small gaseous Criegee intermediates

3. UV Absorption Spectrum and Photodissociation Channels of the Simplest Criegee Intermediate (CH2OO)

4. The confines of triple oxygen isotope exponents in elemental and complex mass-dependent processes

Cited by 11 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training Exemplified for Glycine;The Journal of Physical Chemistry Letters;2024-04-16

2. Introducing MPEC: Massively parallel electron correlation;The Journal of Chemical Physics;2023-02-23

3. Static Electron Correlation in Anharmonic Molecular Vibrations: A Hybrid TAO-DFT Study;The Journal of Physical Chemistry A;2022-09-27

4. Spectroscopy and Scattering Studies Using Interpolated Ab Initio Potentials;Annual Review of Physical Chemistry;2021-04-20

5. Bayesian Machine Learning Approach to the Quantification of Uncertainties on Ab Initio Potential Energy Surfaces;The Journal of Physical Chemistry A;2020-05-28