OBSERVATION OF A MODERATE STRENGTH INTERACTION OF HYDROGEN WITH A COINAGE METAL HALIDE: THE ROTATIONAL SPECTRUM AND STRUCTURE OF THE $\mathit{p}${-H}$_2${-CuCl} AND $\mathit{o}${-H}$_2${-CuCl} COMPLEXES
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Date
2013
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Ohio State University
Abstract
Rotational transitions of the \textit{p}-H$_2$-CuCl and \textit{o}-H$_2$-CuCl have been observed on a laser ablation equipped FTMW cavity instrument. Computational studies preformed using the APFD \textbf{8} (2012) 4989.} density functional and MP2 level of theory were used to predict the structure of the \textit{p}-H$_2$-CuCl. Measurements from the J=1--0 to the J=3--2 transitions were used to determine the rotational constants, centrifugal distortion constants, and quadrupole coupling constants for multiple isotopologues of the \textit{p}-H$_2$-CuCl species. Similar constants, including spin-spin coupling constants, have also been determined for the \textit{o}-H$_2$-CuCl species for the J=2--1 and the J=3--2 transitions. The \textit{eQq} of the copper in \textit{p}-H$_2$-$^{63}$Cu$^{35}$Cl was found to be 52.058(2) MHz, a change from the monomer $^{63}$Cu$^{35}$Cl value of 16.1712(24) MHz \textbf{99}(1993) 3320.}.
Description
Author Institution: Department of Chemistry, Wesleyan University, 52 Lawn Avenue, Middletown, CT, 06459-0180, USA