A very accurate ground-state potential energy curve (PEC) of the He 2+ molecule is calculated with 1200 explicitly correlated Gaussian functions with shifted centers in the range between 0.9 and 100 a 0. The calculations include the adiabatic corrections determined for the 3He 4He +, 3 He 2+, and 4 He 2+ isotopologues. The absolute accuracy of the PEC is better than 0.05cm -1 and that of the adiabatic corrections is around 0.01cm -1. The depths of the PECs augmented with the adiabatic corrections for the three isotopologues are: 19956.708cm -1 for 4 He 2+, 19957.054cm -1 for 3He 4He +, and 19957.401cm -1 for 3 He 2+. The rovibrational energies are also determined. For 3He 4He + the computed rovibrational transitions corresponding to the = 1-0 band differ from the experiment by less than 0.005cm -1. For the rovibrational transitions corresponding to the = 23-22 band the difference is around 0.012cm -1. Presently, this represents the best agreement between theory and experiment for He 2+.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry