A method is proposed whereby vibrational frequency shifts can be calculated in weakly bound heteroclusters and is applied to the ionic N2+–Hen clusters. We use diffusion Monte Carlo to simulate the 3n degrees of freedom of the N2+–Hen interactions while the N–N vibrational motion is solved by an adiabatic method. In addition, we report minimum energy structures, vibrationally averaged structures and binding energies for N2+–Hen clusters for n= 1–12.
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Brown et al. (1996) studied this question.
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