Charge-Displacement Analysis of the Interaction in the Ammonia–Noble Gas 
Complexes

Bistoni, Giovanni; Belpassi, Leonardo; Tarantelli, Francesco; Pirani, Fernando; Cappelletti, David

doi:10.1021/jp208859x

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Charge-Displacement Analysis of the Interaction in the Ammonia–Noble Gas Complexes

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Bistoni, G., Belpassi, L., Tarantelli, F., Pirani, F., & Cappelletti, D. (2011). Charge-Displacement Analysis of the Interaction in the Ammonia–Noble Gas Complexes. The Journal of Physical Chemistry A, 115(51), 14657-14666. doi:10.1021/jp208859x.

Cite as: https://hdl.handle.net/21.11116/0000-0008-6F1A-0

Abstract

We carry out an accurate ab initio study of the interaction between ammonia and the whole series of noble gas atoms and relate the results to those of high-resolution scattering experiments that provide access to the average radial dependence of the interaction potential. The charge-displacement calculations show that charge transfer is a non-negligible, strongly anisotropic, component of the interaction, governing some basic features of the potential energy surfaces especially for the heavier systems. A comparison is made with the analogous binary complexes of H₂O with the water–H₂ system (Belpassi, L.; et al. J. Am. Chem. Soc.2010, 132, 13046), supporting the conclusion that charge transfer plays a peculiarly special role in water’s intermolecular interactions.