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

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

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)


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 languageEnglish
Pages (from-to)64-70
Number of pages7
JournalChemical Physics Letters
Publication statusPublished - 2017

Bibliographical note

Publisher Copyright:
© 2016 Elsevier B.V.

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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