Competitive bond breaking in floppy molecular trimers: HeNeH and HeNeH- calculations.
Calculations for the J=0 bound states associated with the two title molecular systems are carried out using distributed Gaussian function approach and using the sum of two-body potential approximation to describe the overall interactions. The results yield one bound state for the neutral trimer and three bound states for the anionic triatom. The relative values of dissociation energies place the first dissociation threshold at the H emission for the neutral complex and at the He emission for the corresponding anion. The general spatial properties of the various bound states are analyzed on both systems.
Orlandini
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Department of Chemistry, University of Rome La Sapienza, Piazzale A. Moro 5, 00185 Rome, Italy.
Baccarelli
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Gianturco
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