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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Royal Society of Chemistry
2013
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| Online Access: | http://eprints.nottingham.ac.uk/29976/ http://eprints.nottingham.ac.uk/29976/ http://eprints.nottingham.ac.uk/29976/ http://eprints.nottingham.ac.uk/29976/1/hemi.pdf |