2011
DOI: 10.1021/jp208859x
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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 compa… Show more

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Cited by 26 publications
(28 citation statements)
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“…The main characteristics of the NH 3 -Rg PESs have previously been identified 33,36,49 and it has also been shown that the PESs for all these complexes share the same qualitative features. 36 In particular, it is well known that the minimum of the PES occurs for ϕ = 60…”
Section: B Analysis Of the Pesmentioning
confidence: 87%
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“…The main characteristics of the NH 3 -Rg PESs have previously been identified 33,36,49 and it has also been shown that the PESs for all these complexes share the same qualitative features. 36 In particular, it is well known that the minimum of the PES occurs for ϕ = 60…”
Section: B Analysis Of the Pesmentioning
confidence: 87%
“…Calculations for NH 3 -Ne,-Kr, and -Xe have also been performed with various ab initio methods. 16,18,32,[34][35][36] However, these calculations have been restricted to the region close to the van der Waals minimum, and no complete PESs, including the long-range part of the potential, are available. This will limit the accuracy in calculations of scattering cross sections at low energies.…”
Section: A Ab Initio Calculationsmentioning
confidence: 99%
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“…1. The resulting rotational constants are listed in Table I and the list of assigned lines is provided in the supplementary material, 16 as well as the calculated positions of R(3), R(7), Q (9), and Q(12) which were not observed due to overlapping by monomer transitions.…”
mentioning
confidence: 99%
“…We plan to attempt further extending this series of investigation to more ammonia partners, as we successfully achieved with acetylene and water, possibly stimulating challenging theoretical and ab initio investigations to complete the overall bonding picture in these species. 9,18 This work was sponsored by the Fonds National de la Recherche Scientifique (FNRS), the « Action de Recherches Concertées de la Communauté française de Belgique », the "Wiener-Anspach" foundation (ACME project), the BrusselsCapital Region within the program Prospective Research for Brussels (Innoviris) and the Belgian Federal Science Policy Office (Contract No. SD/CS/07A, Advanced Exploitation of Ground-Based Measurements for Atmospheric Chemistry and Climate applications -II).…”
mentioning
confidence: 99%