Journal
INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE (ICCS 2017)
Volume 108, Issue -, Pages 2275-2281Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.procs.2017.05.180
Keywords
Hydrogen dissociation reaction; nuclear quantum effect; H/D isotope effect; density functional theory
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Funding
- Grants-in-Aid for Scientific Research [16K17851] Funding Source: KAKEN
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H-2 dissociation on small aluminum cluster, Al-2, is studied using our multicomponent quantum-mechanical (MC_QM) method, which can take account of the nuclear quantum effect (NQE) of light nucleus, such as proton and deuteron. We demonstrate that no standard density functionals can reproduce CCSD(T) geometry of van der Waals Al-2. H-2 complex well, even though the empirical dispersion correction is included. Our MC_QM calculations reveal that NQE stabilizes structures at each stationary point, and H-2 dissociation reaction is the barrierless reaction on the MC_QM effective potential energy hypersurface. The H/D isotope effect on the dissociation reaction are also analyzed. (C) 2017 The Authors. Published by Elsevier B.V.
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