The microwave spectrum and structure of KrAgF

Abstract The microwave spectrum of KrAgF has been assigned between 8–18 GHz, using a cavity pulsed-jet Fourier transform microwave spectrometer. The structure of the molecule has been calculated from the measured rotational constants of four isotopomers. Values for the Kr–Ag and Ag–F bond lengths of ∼2.594 and ∼1.957 A respectively have been determined. A small centrifugal distortion constant (∼0.3 kHz) indicates that the molecule is comparatively rigid. The stretching frequency and dissociation energy of the Kr–Ag bond have been subjected to ab initio calculation at the MP2 level, yieling results of ∼113 cm−1 and ∼32 kJ mol−1 respectively. A Mulliken orbital population analysis suggests that the Kr–Ag bond is weakly covalent in nature. All parameters are found to be consistent with trends established for ArMX and KrMX species.

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