A molecular dynamics study for the isomerization of Ar solvated (benzene) 2–K+ heteroclusters
M Albertí, L Pacifici, A Laganà, A Aguilar - Chemical physics, 2006 - Elsevier
A dynamical study of the (benzene) 2–K+ heteroclusters solvated by Ar atoms has been
performed using an analytical force field of the atom (ion)-bond type. An analysis of the
relevant calculated structural and energetic properties of these systems is made to
understand involved molecular processes. The key effect found in the calculations is the
tieing up of the two rings to sandwich K+ and the weaking of this effect by solvation.
performed using an analytical force field of the atom (ion)-bond type. An analysis of the
relevant calculated structural and energetic properties of these systems is made to
understand involved molecular processes. The key effect found in the calculations is the
tieing up of the two rings to sandwich K+ and the weaking of this effect by solvation.
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