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Isotope effects on the spin-density distribution in the H$$_6^{+}$$ clusters; Direct ${it ab initio}$ molecular dynamics study

Kurosaki, Yuzuru; Shimizu, Yuta*; Kumagai, Jun*

Direct ab initio molecular dynamics calculations have been carried out for the H$$_6^{+}$$ cluster and its isotopic analogues: [H$$_{2}$$(H$$_{2}$$)H$$_{2}$$]$$^{+}$$, [H$$_{2}$$(H$$_{2}$$)D$$_{2}$$]$$^{+}$$, and [H$$_{2}$$(HD)H$$_{2}$$]$$^{+}$$. The calculations predict that the average geometry over the trajectories becomes asymmetric in both the deuterated clusters [H$$_{2}$$(H$$_{2}$$)D$$_{2}$$]$$^{+}$$ and [H$$_{2}$$(HD)H$$_{2}$$]$$^{+}$$, causing disproportion in the spin density that determines hyperfine coupling constants (HFCCs). This prediction agrees well with a recent ESR study that observed the isotope effects on the HFCCs for the central H$$_{2}$$ in these clusters generated in $$gamma$$-irradiated solid $$p$$-H$$_{2}$$. Thus the present result strongly supports the H$$_6^{+}$$ cluster formation in the solid $$p$$-H$$_{2}$$.

Language

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English

Journal

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Chemical Physics Letters

Volume

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455

Number

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1-3

Pages

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p.59 - 63

Publication Year/Month

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2008/03

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Held date

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Patent information

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PDF

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Paper URL

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https://doi.org/10.1016/j.cplett.2008.02.072

DOI for research data

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Keywords

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no keyword

Research Facility

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Press Release

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Article of JAEA R&D Review

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Cooperating Institute

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Accesses

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- Accesses

InCites™

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Percentile:5.21

Category:Chemistry, Physical

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