Abstract
Adiabatic rigid-body diffusion Monte Carlo is used to study the structure and spectroscopy of complexes of OH(Ã 2Σ+) with several neon atoms. Although the potential energy surfaces for these systems have many low-lying minima, the ground state wave functions are localized in the global minimum. This trend is found to persist in the first few vibrationally excited states of Ne2OH/D. Low-lying vibrational states that are localized in the potential minimum that corresponds to the linear Ne–OH/D–Ne configuration of the complex are also found.
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