TY - JOUR
T1 - Nuclear quantum effects on adsorption of H2 and isotopologues on metal ions
AU - Savchenko, Ievgeniia
AU - Gu, Bing
AU - Heine, Thomas
AU - Jakowski, Jacek
AU - Garashchuk, Sophya
N1 - Publisher Copyright:
© 2016 Elsevier B.V.
PY - 2017
Y1 - 2017
N2 - 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%.
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%.
UR - http://www.scopus.com/inward/record.url?scp=85008413988&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2016.12.069
DO - 10.1016/j.cplett.2016.12.069
M3 - Article
AN - SCOPUS:85008413988
SN - 0009-2614
VL - 670
SP - 64
EP - 70
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -