Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo [electronic resource].
- Washington, D.C. : United States. Dept. of Energy. Office of Basic Energy Sciences, 2017. and Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
- Physical Description:
- pages 4,334-4,340 : digital, PDF file
- Additional Creators:
- Argonne National Laboratory, United States. Department of Energy. Office of Basic Energy Sciences, and United States. Department of Energy. Office of Scientific and Technical Information
- Restrictions on Access:
- Free-to-read Unrestricted online access
- 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).
- Published through SciTech Connect., 05/17/2017., "134668", Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory 121 22 ISSN 1089-5639 AM, and Lawrence B. Harding; Yuri Georgievskii; Stephen J. Klippenstein.
- Funding Information:
View MARC record | catkey: 24043212