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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
