Spectroscopic data for the LiH molecule from pseudopotential quantum Monte Carlo calculations

Abstract

Quantum Monte Carlo and quantum chemistry techniques are used to investigate pseudopotential models of the lithium hydride (LiH) molecule. Interatomic potentials are calculated and tested by comparing with the experimental spectroscopic constants and well depth. Two recently-developed pseudopotentials are tested, and the effects of introducing a Li core polarization potential are investigated. The calculations are sufficiently accurate to isolate the errors from the pseudopotentials and core polarization potential. Core-valence correlation and core relaxation are found to be important in determining the interatomic potential.

11 pages, 3 figures

References in corpus (6)

• Jastrow correlation factor for atoms, molecules, and solids
• Beyond the locality approximation in the standard diffusion Monte Carlo method
• Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg
• Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behavior
• Energies of the first row atoms from quantum Monte Carlo
• All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe

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• Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo
• Comparison of Smooth Hartree-Fock Pseudopotentials
• Electronic structure and time-dependent description of rotational predissociation of LiH