Path integral Monte Carlo simulations of H2 adsorbed to lithium-doped benzene: A model for hydrogen storage materials

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Title

Path integral Monte Carlo simulations of H2 adsorbed to lithium-doped benzene: A model for hydrogen storage materials

Content partner

University of Canterbury Library

Collection

UC Research Repository

Description

Finite temperature quantum and anharmonic effects are studied in H2-Li+-benzene, a model hydrogen storage material, using path integral Monte Carlo (PIMC) simulations on an interpolated potential energy surface refined over the eight intermolecular degrees of freedom based upon M05-2X/6-311+G(2df,p) density functional theory calculations. Rigid-body PIMC simulations are performed at temperatures ranging from 77 K to 150 K, producing both quantum and classical probability density histograms de...

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Format

Research paper

Research format

Journal article

Date created

2015

Creator

Lindoy LP / Kolmann SJ / D'Arcy JH / Jordan MJT / Crittenden, Deborah

URL

https://hdl.handle.net/10092/105279

Related subjects

Science & Technology / Physical Sciences / Chemistry, Physical / Physics, Atomic, Molecular & Chemical / Chemistry / Physics / METAL-ORGANIC FRAMEWORKS / POTENTIAL-ENERGY SURFACES / MOLECULAR-ORBITAL METHODS / BASIS-SETS / ADSORPTION / INTERPOLATION / TEMPERATURE / MOF-177 / SYSTEMS / SITES / Chemical Sciences / Engineering / Chemical sciences / Theoretical and computational chemistry / Computational chemistry / Inorganic chemistry / Organometallic chemistry / Theoretical quantum chemistry

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