Knowledge Bank

The rotational spectrum of \textit{p}-H$2$--{AgCl} and \textit{o}-H$2$--{AgCl} has been measured for the first time using a Balle-Flygare type Fourier transform microwave (FTMW) spectrometer. $(B+C)2$'s, nuclear quadrupole coupling constants, and centrifugal distortion constants have been determined for multiple isotopologues of both species while spin-spin coupling constants have also been determined for at least one isotopologue of the \textit{o}-H$2$ species. Substantial changes in the \textit{eQq} value from the monomer\footnote{K. D. Hensel, C. Styger, W. J"{a}ger, A. J. Merer, and M. C. L. Gerry, \textit{J. Chem. Phys.}, \textbf{99}(1993) 3320.} occur at the Cl nucleus upon complexation with the H$2$ and will be discussed. Experimental $r0$'s for the H$2$ C.O.M. distance to Ag and Ag distance to Cl are 1.809(2)\AA\ and 2.2656(2)\AA , respectively, for the \textit{p}-H$2$ species and will be compared to theory. Quantum chemical calculations were performed with an APFD\footnote{A. Austin, G. A. Petersson, M. J. Frisch, F. J. Dobek, G. Scalmani, and K. J. Throsselll. \textit{Chem. Theor. Comp.}, \textbf{8}(2012) 4989.} density functional and MP2 with an aug-cc-pVQZ basis set for the hydrogen and chlorine with the effective core potential ECP28MDF_AVQZ\footnote{D. Figgen, G. Rauhut, M. Dolg, and H. Stoll. \textit{Chem. Phys.}, \textbf{311}(2005) 227.}$\mathrm{<mrow\; data-mjx-texclass="ORD">,</mrow>}$\footnote{K. A. Peterson and C. Puzzarini. \textit{Theor. Chem. Acc.}, \textbf{114}(2005) 283.} for the Ag and will be presented.