Quantum Monte Carlo studies of the structure and spectroscopy of NenOH((A)over-tilde2Σ+, n=1-4) van der Waals complexes

Adiabatic rigid-body diffusion Monte Carlo is used to study the structure and spectroscopy of complexes of OH((A) over tilde (2)Sigma (+)) 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. (C) 2001 American Institute of Physics.