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Title:Infrared laser spectroscopy and ab initio computations of OH...(D2O)N complexes in helium nanodroplets
Author(s):Brice, Joseph T.
Contributor(s):Pino, Gustavo A; Hernandez, Federico J; Douberly, Gary E.; Moradi, Christopher P.; Leavitt, Christopher M.
Abstract:OH$cdot$$cdot$$cdot$(D$_{2}$O)$_{N}$ complexes are assembled in He droplets via the sequential pickup of D$_{2}$O molecules and the hydroxyl radical, which is formed via the pyrolytic decomposition of tert-butyl hydroperoxide. Bands due to clusters as large as textit{N}=4 are observed. Ro-vibrational spectroscopy of the binary complex reveals a vibrationally averaged textit{C}$_{2v}$ structure. The effect of partially quenched electronic angular momentum in the complex is partially resolved in the rotational fine structure associated with the nub{1} OH stretch. Stark spectroscopy of this band reveals a permanent electric dipole moment for the binary complex equal to 3.70(5) Debye. OH stretch bands in larger clusters do not exhibit rotational fine structure; however, polarization spectroscopy of the OH$cdot$$cdot$$cdot$(D$_{2}$O)$_{2}$ complex, when compared to predictions from textit{ab initio} computations, reveals two nearly isoenergetic isomers, both of which resemble the cyclic water trimer. Lower frequency OH stretch bands are assigned to cyclic tetramer and cyclic pentamer clusters on the basis of D$_{2}$O pressure dependence and textit{ab initio} frequency computations.
Issue Date:23-Jun-15
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:ACS
Date Available in IDEALS:2016-01-05

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