| Title | The microwave spectrum and structure of KrAgF |
| Publication Type | Journal Article |
| Year of Publication | 2002 |
| Authors | Walker, NR, Reynard, LM, Gerry, MCL |
| Journal | Journal of Molecular Structure |
| Volume | 612 |
| Pagination | 109-116 |
| Date Published | Jul |
| Type of Article | Article |
| ISBN Number | 0022-2860 |
| Keywords | ab initio calculation, CL, CONSTANTS, CORRELATED MOLECULAR CALCULATIONS, GAUSSIAN-BASIS SETS, HYPERFINE, KR, microwave spectrum, STABILITY, 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 similar to2.594 and similar to1.957 Angstrom respectively have been determined. A small centrifugal distortion constant (similar to0.3 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 similar to113 cm(-1) and similar to32 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. (C) 2002 Elsevier Science B.V. All rights reserved. |
| URL | <Go to ISI>://000176848500006 |
