Structural and energetic trends in Group-I and II hydrohelide cations
Abstract
The ground states of HMHe + (M = Li, Na, K) and HMHe 2+ (M = Be, Mg, Ca) have been investigated using relativistically-corrected CCSD(T) and IC-MRCI. The HLiHe +, HBeHe 2+, HNaHe + and HMgHe 2+ ions were found to be linear in the ground state. Conversely, HKHe + and HCaHe 2+ 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.
- Publication:
-
Chemical Physics Letters
- Pub Date:
- November 2008
- DOI:
- 10.1016/j.cplett.2008.08.106
- Bibcode:
- 2008CPL...465...10P