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Energies and spatial features for the rotationless bound states of 4He3+ (2Σg+): A cationic core from helium cluster ionization

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Grebenshchikov,  S. Y.
Max Planck Institute for Dynamics and Self-Organization, Max Planck Society;

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Schinke,  R.
Max Planck Institute for Dynamics and Self-Organization, Max Planck Society;

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Citation

Scifoni, E., Gianturco, F. A., Grebenshchikov, S. Y., & Schinke, R. (2006). Energies and spatial features for the rotationless bound states of 4He3+ (2Σg+): A cationic core from helium cluster ionization. The Journal of Chemical Physics, 125, 164304-1-164304-9. doi:10.1063/1.2358986.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0029-149F-D
Abstract
Ab initio quantum calculations have been carried out on the helium ionic trimer. The potential energy surface is accurately fitted, especially in the vicinity of the three equivalent minima. The spectrum of bound states for the zero angular momentum is computed and analyzed in detail. Energies and wave functions reveal several interesting features related to the fact that He3+ represents one of the few homonuclear ionic trimers that are linear in their ground vibrational state. At low energies, the triply degenerate eigenfunctions are localized at the potential minimum. With growing excitation energy, however, the wave functions exhibit stronger spatial delocalization.