Molecular Clusters

We are interested in studying the structure, bonding and spectroscopy of molecular clusters using quantum chemical methods. In particular, we use the basin hopping method to optimize the structure of mixed component molecular clusters or clusters with unusual bonding.


Spin densities for cation ammonia and hydrogen chloride clusters. Regions of increasingly high spin density are represented by yellow, green and blue.

Relevant Papers:

Quantum chemical study of the structure, spectroscopy and reactivity of NO+.(H2O)n=1-5 clusters
K.A. Linton, T.G. Wright and N.A. Besley
Phil. Trans. Roy. Soc. Lond., 376, 20170152 (2018)

Infrared Spectroscopy of NaCl(CH3OH)n Complexes in Helium Nanodroplets
A. Sadoon, G. Sarma, E.M. Cunningham, J. Tandy, M.W.D. Hanson-Heine, N.A. Besley, S. Yang and A.M. Ellis
J. Phys. Chem. A, 120, 8085-8092 (2016)

Metastable aluminium atoms floating on the surface of helium nanodroplets..
J. Jeffs, N. A. Besley, A. J. Stace, G. Sarma, E. M. Cunningham, A. Boatwright, S. Yang and A. M. Ellis
Phys. Rev. Lett., 114, 233401 (2015)

The structure and bonding of mixed component radical cation clusters.
J. D. Wadey and N. A. Besley
Chem. Phys. Lett., 601, 110 (2014).

Proton transfer or hemibonding? The structure and stability of radical cation cluster.
H. Do and N. A. Besley
Phys. Chem. Chem. Phys., 15, 16214 (2013).

Structure and bonding in ionized water clusters.
H. Do and N. A. Besley
J. Chem. Chem. A, 117, 5385 (2013).

Structural optimization of molecular clusters with density functional theory combined with basin hopping.
H. Do and N. A. Besley
J. Chem. Phys., 137, 134106 (2012).