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Title: Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo

Full dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic, zero point energies. Here, the resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower level electronic structure methods (B3LYP and MP2).
Authors:
ORCiD logo [1] ;  [1] ;  [1]
  1. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Grant/Contract Number:
AC02-06CH11357
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
Additional Journal Information:
Journal Volume: 121; Journal Issue: 22; Journal ID: ISSN 1089-5639
Publisher:
American Chemical Society
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1371759

Harding, Lawrence B., Georgievskii, Yuri, and Klippenstein, Stephen J.. Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo. United States: N. p., Web. doi:10.1021/acs.jpca.7b03082.
Harding, Lawrence B., Georgievskii, Yuri, & Klippenstein, Stephen J.. Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo. United States. doi:10.1021/acs.jpca.7b03082.
Harding, Lawrence B., Georgievskii, Yuri, and Klippenstein, Stephen J.. 2017. "Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo". United States. doi:10.1021/acs.jpca.7b03082. https://www.osti.gov/servlets/purl/1371759.
@article{osti_1371759,
title = {Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo},
author = {Harding, Lawrence B. and Georgievskii, Yuri and Klippenstein, Stephen J.},
abstractNote = {Full dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic, zero point energies. Here, the resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower level electronic structure methods (B3LYP and MP2).},
doi = {10.1021/acs.jpca.7b03082},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 22,
volume = 121,
place = {United States},
year = {2017},
month = {5}
}