This work systematically examines the interactions of alkali metal cations and their isoelectronic halide counterparts with up to six solvating Ar atoms (M + Ar n and X − Ar n , where M = Li, Na, K, and Rb; X = H, F, Cl, and Br; and n = 1−6) via full geometry optimizations with the MP2 method and robust, correlation-consistent quadruple-ζ (QZ) basis sets. 116 unique M + Ar n and X − Ar n stationary points have been characterized on the MP2/QZ potential energy surface. To the best of our knowledge, approximately two dozen of these stationary points have been reported here for the first time. Some of these new structures are either the lowest-energy stationary point for a particular cluster or energetically competitive with it. The CCSD(T) method was employed to perform additional single-point energy computations upon all MP2/QZ-optimized structures using the same basis set. CCSD(T)/QZ results indicate that internally solvated structures with the ion at/near the geometric center of the cluster have appreciably higher energies than those placing the ion on the periphery. While this study extends the prior investigations of M + Ar n clusters found within the literature, it notably provides one of the first thorough characterizations of and comparisons to the corresponding negatively charged X − Ar n clusters.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
customersupport@researchsolutions.com
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.