Quantum Monte Carlo methods have been used to determine the exact Born-Oppenheimer interaction energy of two helium atoms with internuclear separations between 0.5 and 1.8 Å. There is reasonable agreement with potentials derived from scattering data, however the semiempirical Aziz potential is too repulsive for separation less than 1.8 Å. We propose a new potential for this region.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry