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Accurate quantum Monte Carlo calculations for hydrogen fluoride and the fluorine atom

Summary: Accurate quantum Monte Carlo calculations for hydrogen fluoride
and the fluorine atom
Arne Lu¨chow and James B. Anderson
Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802
Received 21 March 1996; accepted 11 June 1996
Quantum Monte Carlo calculations of the ground state energies of the fluorine atom and the
hydrogen fluoride molecule have been carried out using both fixed-node and released-node methods.
The fixed-node total energies for both F and FH are among the most accurate available. The
fixed-node dissociation energy De 141.3 4 kcal mol 1
is in excellent agreement with
experimental data. The cancellation of the nodal error was achieved with trial wave functions having
nodal surfaces determined by Slater determinants of the near Hartree­Fock limit quality. With the
released-node Green's function quantum Monte Carlo method the lowest upper bounds to the
ground state energies to date for both F E0 99.731 4 Hartree and FH E0 100.458 5
Hartree have been obtained. © 1996 American Institute of Physics. S0021-9606 96 00935-X
The quantum Monte Carlo method has been successful
in calculating accurately the ground state energy and other
properties of many atoms and molecules.1­3
For few-electron


Source: Anderson, James B. - Department of Chemistry, Pennsylvania State University


Collections: Chemistry