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

Harding, Lawrence B.; Georgievskii, Yuri; Klippenstein, Stephen J.

doi:10.1021/acs.jpca.7b03082

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

Journal Article · Wed May 17 00:00:00 EDT 2017 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.7b03082· OSTI ID:1371759

^[1]; Georgievskii, Yuri ^[1]; Klippenstein, Stephen J. ^[1]

Argonne National Lab. (ANL), Argonne, IL (United States)

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).

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1371759

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 121, Issue 22; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 21 works

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Small atomic clusters: quantum chemical research of isomeric composition and physical properties Sharipov, Alexander S.; Loukhovitski, Boris I. Structural Chemistry, Vol. 30, Issue 6 https://doi.org/10.1007/s11224-019-01417-7	journal	October 2019

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