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- W3102501089 abstract "With recent developments in simulating nonadiabatic systems to high accuracy, it has become possible to determine how much energy is attributed to nuclear quantum effects beyond zero-point energy. In this work, we calculate the non-relativistic ground-state energies of atomic and molecular systems without the Born-Oppenheimer approximation. For this purpose, we utilize the fixed-node diffusion Monte Carlo method, in which the nodes depend on both the electronic and ionic positions. We report ground-state energies for all systems studied, ionization energies for the first-row atoms and atomization energies for the first-row hydrides. We find the ionization energies of the atoms to be nearly independent of the Born-Oppenheimer approximation, within the accuracy of our results. The atomization energies of molecular systems, however, show small effects of the nonadiabatic coupling between electrons and nuclei." @default.
- W3102501089 created "2020-11-23" @default.
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- W3102501089 date "2015-09-28" @default.
- W3102501089 modified "2023-10-10" @default.
- W3102501089 title "How large are nonadiabatic effects in atomic and diatomic systems?" @default.
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- W3102501089 doi "https://doi.org/10.1063/1.4931667" @default.
- W3102501089 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26429012" @default.
- W3102501089 hasPublicationYear "2015" @default.
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