Accurate Anharmonic Zero-Point Energies for Some Combustion-Related Species from Diffusion Monte Carlo | Zendy

Lawrence B. Harding | Zendy; Yuri Georgievskii | Zendy; Stephen J. Klippenstein | Zendy

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

Author(s) -

Lawrence B. Harding,

Yuri Georgievskii,

Stephen J. Klippenstein

Publication year - 2017

Publication title -

the journal of physical chemistry a

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.756

H-Index - 235

eISSN - 1520-5215

pISSN - 1089-5639

DOI - 10.1021/acs.jpca.7b03082

Subject(s) - anharmonicity , diffusion monte carlo , monte carlo method , zero point energy , perturbation theory (quantum mechanics) , physics , electronic structure , diffusion , vibrational energy , statistical physics , molecule , molecular physics , quantum mechanics , monte carlo molecular modeling , mathematics , statistics , markov chain 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. 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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