Note: “Exact” quantum Monte Carlo calculations of the barrier for the H + H2 reaction at the sub-microhartree level
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4947138
Reference13 articles.
1. An Accurate Quantum Monte Carlo Calculation of the Barrier Height for the Reaction H + H 2 → H 2 + H
2. Exact quantum Monte Carlo calculations of the potential energy surface for the reaction H+H2→H2+H
3. Higher accuracy quantum Monte Carlo calculations of the barrier for the H+H2 reaction
4. Quantum Monte Carlo and Zdenek Herman's Enchanted Psiland
5. I. N. Levine, Quantum Chemistry, 7th ed. (Pearson Education, 2014), p. 593.
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1. 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;Physical Chemistry Chemical Physics;2023
2. The interaction-induced dipole of H2–H: Newab initioresults and spherical tensor analysis;The Journal of Chemical Physics;2019-05-28
3. Accurate barrier heights using diffusion Monte Carlo;The Journal of Chemical Physics;2017-03-28
4. Efficient protocol for quantum Monte Carlo calculations of hydrogen abstraction barriers: Application to methanol;International Journal of Quantum Chemistry;2017-02-09
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