TY - JOUR
T1 - H2 Adsorption in a Porous Crystal
T2 - Accurate First-Principles Quantum Simulation
AU - D'Arcy, Jordan H.
AU - Jordan, Meredith J.T.
AU - Frankcombe, Terry J.
AU - Collins, Michael A.
N1 - Publisher Copyright:
© 2015 American Chemical Society.
PY - 2015/12/17
Y1 - 2015/12/17
N2 - A general method is presented for constructing, from ab initio quantum chemistry calculations, the potential energy surface (PES) for H2 absorbed in a porous crystalline material. The method is illustrated for the metal-organic framework material MOF-5. Rigid body quantum diffusion Monte Carlo simulations are used in the construction of the PES and to evaluate the quantum ground state of H2 in MOF-5, the zero-point energy, and the enthalpy of adsorption at 0 K.
AB - A general method is presented for constructing, from ab initio quantum chemistry calculations, the potential energy surface (PES) for H2 absorbed in a porous crystalline material. The method is illustrated for the metal-organic framework material MOF-5. Rigid body quantum diffusion Monte Carlo simulations are used in the construction of the PES and to evaluate the quantum ground state of H2 in MOF-5, the zero-point energy, and the enthalpy of adsorption at 0 K.
UR - http://www.scopus.com/inward/record.url?scp=84950349911&partnerID=8YFLogxK
U2 - 10.1021/acs.jpca.5b06074
DO - 10.1021/acs.jpca.5b06074
M3 - Article
SN - 1089-5639
VL - 119
SP - 12166
EP - 12181
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 50
ER -