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.

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

BISTONI, GIOVANNI;BELPASSI, LEONARDO;TARANTELLI, Francesco;PIRANI, Fernando;CAPPELLETTI, David Michele
2011-01-01

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.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11391/569497
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