Structural and energetic trends in Group-I and II hydrohelide cations

Title: Structural and energetic trends in Group-I and II hydrohelide cations
Creator: Page, Alister J.; von Nagy-Felsobuki, Ellak I.
Relation: Chemical Physics Letters Vol. 465, Issue 1-3, p. 10-14
Publisher Link: http://dx.doi.org/10.1016/j.cplett.2008.08.106
Publisher: Elsevier
Resource Type: journal article
Date: 2008
Description: The ground states of HMHe⁺ (M = Li, Na, K) and HMHe²⁺ (M = Be, Mg, Ca) have been investigated using relativistically-corrected CCSD(T) and IC-MRCI. The HLiHe⁺, HBeHe²⁺, HNaHe⁺ and HMgHe²⁺ ions were found to be linear in the ground state. Conversely, HKHe⁺ and HCaHe²⁺ were quasi-linear, with ²A'²Σ⁺ barrier heights of ca. 2 and 5 cm⁻¹, respectively. Structural and energetic trends are consistent with H and He sharing covalent and electrostatic bonds with the metal ion, respectively. These trends are also seen to be strictly dependent on the polarisability of the central metal ion.
Subject: metal ions; hydrohelide cations; HMHe⁺; polarisation
Identifier: http://hdl.handle.net/1959.13/43528
Identifier: uon:5628
Identifier: ISSN:0009-2614
Language: eng
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