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Non-adiabatic mass-correction functions and rovibrational states of $^4$He$_2^+$ ($X\ ^2Σ_\text{u}^+$) (1810.05584v1)
Published 12 Oct 2018 in physics.chem-ph
Abstract: The mass-correction functions in the second-order non-adiabatic Hamiltonian are computed for the $4$He$+_2$ molecular ion using the variational method, floating explicitly correlated Gaussian functions, and a general coordinate-transformation formalism. When non-adiabatic rovibrational energy levels are computed using these (coordinate-dependent) mass-correction functions and a highly accurate potential energy and diagonal Born-Oppenheimer correction curve, significantly improved theoretical results are obtained for the nine rotational and two rovibrational intervals known from high-resolution spectroscopy experiments.