Accurate, two-state ab initio study of the ground and first-excited states of He2+, including exact treatment of all Born-Oppenheimer correction terms.

@article{Xie2005AccurateTA,
  title={Accurate, two-state ab initio study of the ground and first-excited states of He2+, including exact treatment of all Born-Oppenheimer correction terms.},
  author={Junkai Xie and Bill Poirier and Gregory I. Gellene},
  journal={The Journal of chemical physics},
  year={2005},
  volume={122 18},
  pages={
          184310
        }
}
Born-Oppenheimer (BO) potentials for the ground and first-excited electronic states of He2+ are determined using high level ab initio techniques for internuclear separations R of 1.2-100 bohrs and accurately fit to analytical functions. In the present formulation, the BO potentials are nuclear mass independent, and the corresponding BO approximation is obtained by ignoring four terms of the full rovibronic Hamiltonian. These four Born-Oppenheimer correction (BOC) terms are as follows: (1) mass… CONTINUE READING
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