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Diffusion monte carlo study of the hydrogen molecules adsorbed on C 4 H 3 Li
Author(s) -
Jiang Xiaoxu,
Cheng Xinlu,
Chen Guanyu,
Zhang Hong
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23278
Subject(s) - density functional theory , chemistry , lithium (medication) , diffusion monte carlo , molecule , hydrogen storage , adsorption , monte carlo method , hydrogen , diffusion , quantum monte carlo , computational chemistry , thermodynamics , physics , monte carlo molecular modeling , organic chemistry , medicine , statistics , mathematics , markov chain monte carlo , endocrinology
Diffusion Monte Carlo (DMC) simulations were used to calculate the binding energies for hydrogen molecules adsorbed on the lithium metal–organic complex C 4 H 3 Li. The calculations use all‐electron DMC techniques where every electron is explicitly included in the simulation. Also we have systematically studied it using density functional theory (DFT) methods, revealing that each C 4 H 3 Li can hold up to four H 2 molecules and the adsorption distance is about 2.2 Å. The DMC binding energies are in the range of 0.055–0.143 eV and are compared with those obtained with DFT using various exchange‐correlation functionals, with values ranging from 0.029 to 0.504 eV. These results indicate that caution is required applying DFT methods to weakly bound systems such as hydrogen storage materials based on lithium‐doped metal–organic frameworks. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011