Nuclear quantum effects on adsorption of H2 and isotopologues on metal ions

Ievgeniia Savchenko; Bing Gu; Thomas Heine; Jacek Jakowski; Sophya Garashchuk

doi:10.1016/j.cplett.2016.12.069

Nuclear quantum effects on adsorption of H₂ and isotopologues on metal ions

Ievgeniia Savchenko, Bing Gu, Thomas Heine, Jacek Jakowski, Sophya Garashchuk

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

12 Citations (Scopus)

Abstract

The nuclear quantum effects on the zero-point energy (ZPE), influencing adsorption of H₂and isotopologues on metal ions, are examined using normal mode analysis of ab initio electronic structure results for complexes with 17 metal cations. The lightest metallic nuclei, Li and Be, are found to be the most ‘quantum’. The largest selectivity in adsorption is predicted for Cu, Ni and Co ions. Analysis of the nuclear wavepacket dynamics on the ground state electronic potential energy surfaces (PES) performed for complexes of Li⁺and Cu⁺²with H₂/D₂/HD shows that the PES anharmonicity changes the ZPE by up to 9%.

Original language	English
Pages (from-to)	64-70
Number of pages	7
Journal	Chemical Physics Letters
Volume	670
DOIs	https://doi.org/10.1016/j.cplett.2016.12.069
Publication status	Published - 2017

Bibliographical note

Publisher Copyright:
© 2016 Elsevier B.V.

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Access to Document

10.1016/j.cplett.2016.12.069

Cite this

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title = "Nuclear quantum effects on adsorption of H2 and isotopologues on metal ions",

abstract = "The nuclear quantum effects on the zero-point energy (ZPE), influencing adsorption of H2and isotopologues on metal ions, are examined using normal mode analysis of ab initio electronic structure results for complexes with 17 metal cations. The lightest metallic nuclei, Li and Be, are found to be the most {\textquoteleft}quantum{\textquoteright}. The largest selectivity in adsorption is predicted for Cu, Ni and Co ions. Analysis of the nuclear wavepacket dynamics on the ground state electronic potential energy surfaces (PES) performed for complexes of Li+and Cu+2with H2/D2/HD shows that the PES anharmonicity changes the ZPE by up to 9%.",

author = "Ievgeniia Savchenko and Bing Gu and Thomas Heine and Jacek Jakowski and Sophya Garashchuk",

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AU - Savchenko, Ievgeniia

AU - Gu, Bing

AU - Heine, Thomas

AU - Jakowski, Jacek

AU - Garashchuk, Sophya

PY - 2017

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AB - The nuclear quantum effects on the zero-point energy (ZPE), influencing adsorption of H2and isotopologues on metal ions, are examined using normal mode analysis of ab initio electronic structure results for complexes with 17 metal cations. The lightest metallic nuclei, Li and Be, are found to be the most ‘quantum’. The largest selectivity in adsorption is predicted for Cu, Ni and Co ions. Analysis of the nuclear wavepacket dynamics on the ground state electronic potential energy surfaces (PES) performed for complexes of Li+and Cu+2with H2/D2/HD shows that the PES anharmonicity changes the ZPE by up to 9%.

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