2008/05/23 by J. R. Trail, R. J. Needs · 15 citations
Engineering · Physics and Astronomy · #Interatomic potential #Lithium hydride #Monte Carlo method #Polarization (electrochemistry) #Pseudopotential #Quantum #Quantum Mechanics and Non-Hermitian Physics #Quantum Monte Carlo #Quantum chemistry #Quantum, superfluid, helium dynamics #Thermodynamic and Structural Properties of Metals and Alloys #cond-mat.mtrl-sci #physics.chem-ph
paper · pdf · doi:10.1063/1.2925274
published in The Journal of Chemical Physics 128(20), 204103 (American Institute of Physics) · 11 pages, 3 figures
openalex publication_date 2008/05/23 · arxiv created 2009/09/30 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.