A method to calculate vibrational frequency shifts in heteroclusters: application to N2+–Hen
- 1 January 1996
- journal article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions
- Vol. 92 (1) , 11-15
- https://doi.org/10.1039/ft9969200011
Abstract
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.Keywords
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