Quantum chemical study of the structure, spectroscopy and reactivity of NO+.(H2O)n=1-5 clusters
Quantum chemical methods including Møller-Plesset perturbation (MP2) theory and density functional theory (DFT) have been used to study the structure, spectroscopy and reactivity of NO+.(H2O)n=1−5 clusters. MP2/6-311++G** calculations are shown to describe the structure and spectroscopy of the clust...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Royal Society of Chemistry
2017
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| Online Access: | http://eprints.nottingham.ac.uk/46528/ http://eprints.nottingham.ac.uk/46528/1/Nick%20Besley%20Quantum%20Chemical%20Study.pdf |