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Toward accurate high temperature anharmonic partition functions

Published:2019 Issue:1 Volume:37 Page:315-322
ISSN:1540-7489
Container-title:Proceedings of the Combustion Institute
language:en
Short-container-title:Proceedings of the Combustion Institute

Author:

Bross David H.,Jasper Ahren W.,Ruscic Branko,Wagner Albert F.^ORCID

Funder

U.S. Department of Energy

Basic Energy Sciences

National Nuclear Security Administration

Chemical Sciences, Geosciences, and Biosciences Division

Office of Science

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,Mechanical Engineering,General Chemical Engineering

Reference31 articles.

1. Hydrogen-assisted isomerizations of fulvene to benzene and of larger cyclic aromatic hydrocarbons

2. From theoretical reaction dynamics to chemical modeling of combustion

3. Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born–Oppenheimer corrections for a ‘simple’ organic molecule

4. Anharmonic zero point vibrational energies: Tipping the scales in accurate thermochemistry calculations?

5. Accurate Anharmonic Zero-Point Energies for Some Combustion-Related Species from Diffusion Monte Carlo

Cited by 10 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. Coupled Anharmonic Thermochemistry from Stratified Monte Carlo Integration;Journal of Chemical Information and Modeling;2021-12-07

2. Adsorbate Partition Functions via Phase Space Integration: Quantifying the Effect of Translational Anharmonicity on Thermodynamic Properties;The Journal of Physical Chemistry C;2021-09-09

3. Uncertainty of High Temperature Heat Capacities: The Case Study of the NH Radical;The Journal of Physical Chemistry A;2021-01-15

4. Analytical Non-Boltzmann vibrational distributions and their influence on vibrational partition function;Journal of Mathematical Chemistry;2021-01-03

5. Calculation of strong‐collision dissociation rate constants from NASA thermodynamic polynomials;International Journal of Chemical Kinetics;2020-05-07

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