Molecular hydrogen adsorbed on benzene: Insights from a quantum Monte Carlo study
- 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.
- 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, Vol. 129, Issue 16; ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
Web of Science
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