INVESTIGATION OF RELATIVISTIC EFFECTS IN HYDROGEN BOND INTERACTIONS: OC--HI
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Date
1991
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Ohio State University
Abstract
The hydrogen bond OC--HI has been characterized by high resolution microwave and infrared spectroscopies in supersonic seeded molecular jets. Ground state molecular parameters determined by microwave pulsed FTIR supersonic jet techniques include:\begin{eqnarray*} B_{0}({MHz}) = 900.9522(1) D_{J}(kHz) = 2.519(1)\\ C_{N}(kHz) = 0.94(18)\\ \chi ({MHz}) = -1346.238(13) \chi_{J}(kHz) = -8.27(31)\end{eqnarray*} and derived quantities: r(C--I) $= 4.285A \quad \alpha = 24.8^{0}$ k $\sigma (Nm^{-1}) = 1.71$ can be estimated from these analyses. Infrared diode laser investigations provide a band origin frequency $v_{0}$ of $ v_{2}$ $C\equiv$ O stretching vibration at 2148.549040(29) $cm^{-1}$ corresponding to a blue shift of 5.27728(37) $cm^{-1}$ relative to free monomer CO. Excited state $B_{2} = 898.2728(33)$ MHz, and $DJ^{(2)} = 2.614(24)$ kHz, are evaluated. Experimental results and ab-initio calculations are used to investigate the influence of relativistic effects in this complex.""
Description
Author Institution: Christopher Ingold Laboratories, Chemistry Department; Chemistry Department, Texas A\&M University