title: H2 Adsorption in a Porous Crystal: Accurate First-Principles Quantum Simulation.
abstract: 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.
authors: School of Chemistry, The University of Sydney , Sydney NSW 2006, Australia.
authors: Jordan H
authors: JH
authors: D'Arcy
authors: School of Chemistry, The University of Sydney , Sydney NSW 2006, Australia.
authors: Meredith J T
authors: MJ
authors: Jordan
authors: Research School of Chemistry, Australian National University , Canberra ACT 0200, Australia.
authors: Terry J
authors: TJ
authors: Frankcombe
authors: Research School of Chemistry, Australian National University , Canberra ACT 0200, Australia.
authors: Michael A
authors: MA
authors: Collins