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MICROWAVE SPECTRUM AND GEOMETRY OF H$_{3}$P$\cdots$AgI

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/52598

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Title: MICROWAVE SPECTRUM AND GEOMETRY OF H$_{3}$P$\cdots$AgI
Creators: Walker, N. R.; Stephens, S. L.; Mizukami, W.; Tew, D. P.; Legon, A. C.
Issue Date: 2012
Abstract: The pure rotational spectrum of the vibrational ground state of H$_{3}$P$\cdots$AgI has been measured by chirped-pulse FTMW spectroscopy. The complex is generated via laser ablation (532 nm) of a silver rod in the presence of CF$_{3}$I, PH$_{3}$ and argon. It is subsequently stabilized and interrogated in the cold environment of a supersonic jet. The rotational constant, {\it{B}}$_{0}$, and the centrifugal distortion constant, {\it{D}}$_{\it{J}}$, have been measured for H$_{3}$P$\cdots$$^{107}$AgI and H$_{3}$P$\cdots$$^{109}$AgI. The spectrum of the complex is consistent with a {\it{C}}$_{3v}$ geometry and a linear arrangement of the P, Ag and C atoms. The measured rotational constants allow a preliminary determination of the geometry of the molecule. The nuclear quadrupole coupling constant of the iodine atom, ${\chi}_{aa}$(I) , is also established. The experimental results are compared with theory performed at the explicitly-correlated coupled-cluster singles, doubles and perturbative triples level.
URI: http://hdl.handle.net/1811/52598
Other Identifiers: 2012-MH-02
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