title: Charge-displacement analysis of the interaction in the ammonia-noble gas complexes.
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 H(2)O with the water-H(2) 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.
authors: Dipartimento di Chimica, Università di Perugia, 06123 Perugia, Italy.
authors: Giovanni
authors: G
authors: Bistoni
authors: Leonardo
authors: L
authors: Belpassi
authors: Francesco
authors: F
authors: Tarantelli
authors: Fernando
authors: F
authors: Pirani
authors: David
authors: D
authors: Cappelletti
mesh_terms: D000641:Ammonia / Q000737:chemistry*; D005741:Noble Gases / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D005741:Noble Gases; D000641:Ammonia