PMID: 11605279Oct 19, 2001Paper

Theoretical investigations of proton-bound cluster ions

Faraday Discussions
Peter BotschwinaH Stoll

Abstract

Several proton-bound cluster ions have been studied by means of coupled cluster calculations with large basis sets. Among these are complexes of a krypton or xenon atom with the cations HCO+, HN2+ and HNCH+. Various spectroscopic properties have been calculated in all cases. Effects of vibrational anharmonicity are particularly pronounced for the intramolecular stretching vibrations of Kr...HN2+ and Xe...HN2+. The proton stretching vibration of (N2)H+(N2) is predicted around 800 cm-1, with a large transition dipole moment of 1.15 D. Both (N2)H+(N2) and (HCN)H+(NCH) have linear centrosymmetric equilibrium structures. Those of (OC)H+(CO) and (HCC-)H+(CCH-) are asymmetric with barrier heights to the centrosymmetric saddle points of 382 and 2323 cm-1, respectively. The dissociation energy of the anionic complex Cl-...HCCH is calculated to be Do = 3665 cm-1, 650 cm-1 larger than the corresponding value for Br-...HCCH. The complex between a fluoride ion and acetylene is more strongly bound and shows strongly anharmonic behaviour, similar to the bihalides FHF- or ClHCl-. Strong Fermi resonance interaction is predicted between nu 3 (approximately proton stretch) and 2 nu 4 (first overtone of intermolecular stretch).

Citations

Feb 21, 2013·The Journal of Physical Chemistry. a·Peter SebaldPeter Botschwina
May 16, 2012·The Journal of Chemical Physics·C Eric CottonAlexander O Mitrushchenkov
Mar 1, 2013·The Journal of Chemical Physics·C Eric CottonAlexander O Mitrushchenkov
Aug 21, 2009·The Journal of Chemical Physics·Shiyu Du, Joseph S Francisco
Jul 5, 2013·The Journal of Chemical Physics·C Eric CottonWilliam Klemperer
Sep 13, 2006·The Journal of Chemical Physics·Holger Schneider, J Mathias Weber
Jul 1, 2010·Physical Chemistry Chemical Physics : PCCP·Kasia Terrill, David J Nesbitt
Mar 30, 2011·Physical Chemistry Chemical Physics : PCCP·Peter BotschwinaGuntram Rauhut
Nov 4, 2015·The Journal of Physical Chemistry. a·Qi YuJoseph S Francisco
Sep 20, 2016·The Journal of Physical Chemistry. a·Ryan C FortenberryJoseph S Francisco
Sep 3, 2020·The Journal of Chemical Physics·Daniel LeichtMichael A Duncan
Jan 22, 2010·The Journal of Physical Chemistry. a·Peter Botschwina, Rainer Oswald
Aug 31, 2017·The Journal of Physical Chemistry. a·Daniel T MauneyMichael A Duncan
Sep 3, 2020·The Journal of Physical Chemistry. a·Jake A Tan, Jer-Lai Kuo

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