Proton transfer or hemibonding? The structure and stability of radical cation clusters

Proton transfer or hemibonding? The structure and stability of radical cation clusters

The basin hopping search algorithm in conjunction with second-order Moller-Plesset perturbation theory is used to determine the lowest energy structures of the radical cation clusters (NH_3)_n^+, (H_2O)_n^+, (HF)_n^+, (PH_3)_n^+, (H_2S)_n^+ and (HCl)_n^+, where n=2-4. The energies of the most stable...

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Bibliographic Details
Main Authors: Do, Hainam, Besley, Nicholas A.
Format: Article
Published: Royal Society of Chemistry 2013
Subjects:
hemibonding
proton transfer
molecular clusters
Online Access:https://eprints.nottingham.ac.uk/29976/

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