Molecular hydrogen adsorbed on benzene: Insights from a quantum Monte Carlo study

Beaudet, Todd D.; Casula, Michele; Kim, Jeongnim; Sorella, Sandro; Martin, Richard M.

doi:10.1063/1.2987716

Molecular hydrogen adsorbed on benzene: Insights from a quantum Monte Carlo study

Journal Article · Tue Oct 28 04:00:00 EDT 2008 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.2987716· OSTI ID:1564652

Beaudet, Todd D. ^[1]; Casula, Michele ^[1]; Kim, Jeongnim ^[2]; Sorella, Sandro ^[3]; Martin, Richard M. ^[1]

Univ. of Illinois at Urbana-Champaign, Urbana, IL (United States)
National Center for Supercomputing Applications, Urbana, IL (United States); Univ. of Illinois at Urbana-Champaign, Urbana, IL (United States)
International School for Advanced Studies, Trieste (Italy); DEMOCRITOS, National Simulation Center, Trieste (Italy)

We present a quantum Monte Carlo study of the hydrogen-benzene system where binding is very weak. We demonstrate that the binding is well described at both variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) levels by a Jastrow correlated single determinant geminal wave function with an optimized compact basis set that includes diffuse orbitals. Agreement between VMC and fixed-node DMC binding energies is found to be within 0.18mhartree, suggesting that the calculations are well converged with respect to the basis. Essentially the same binding is also found in independent DMC calculations using a different trial wave function of a more conventional Slater–Jastrow form, supporting our conclusion that the binding energy is accurate and includes all effects of correlation. Here, we compare with previous calculations, and we discuss the physical mechanisms of the interaction, the role of diffuse basis functions, and the charge redistribution in the bond.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); UT-Battelle LLC/ORNL, Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1564652

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 16 Vol. 129; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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