| Title | Microwave spectrum, structure, and hyperfine constants of Kr-AgCl: Formation of a weak Kr-Ag covalent bond |
| Publication Type | Journal Article |
| Year of Publication | 2001 |
| Authors | Reynard, LM, Evans, CJ, Gerry, MCL |
| Journal | Journal of Molecular Spectroscopy |
| Volume | 206 |
| Pagination | 33-40 |
| Date Published | Mar |
| Type of Article | Article |
| ISBN Number | 0022-2852 |
| Keywords | ATOMS, COMPLEXES, CORRELATED MOLECULAR CALCULATIONS, DER-WAALS, FOURIER-TRANSFORM SPECTROSCOPY, GAUSSIAN-BASIS SETS, LASER-ABLATION, RAMAN, ROTATIONAL SPECTRUM, STABILITY, TRANSITION-METAL COMPLEXES |
| Abstract | The pure rotational spectrum of the complex Kr-AgCl has been measured between 8-15 GHz using a cavity pulsed-jet Fourier transform microwave spectrometer. The complex was found to be linear and relatively rigid, with a Kr-Ag bond length of similar to2.641 Angstrom. The Kr-Ag stretching frequency was estimated to be 117 cm(-1). Ab initio calculations performed at the MP2 level of theory gave the geometry, vibration frequencies, Kr-Ag bond dissociation energy, and orbital populations. The Kr-Ag bond dissociation energy was estimated to be -28 kJ mol(-1). The Kr-Ag force constant and dissociation energy are greater than those of Ar-Ag in Ar-AgCl. The chlorine nuclear quadrupole coupling constants show slight changes on complex formation. Ab initio orbital population analysis shows a small shift in sigma -electron density from Kr to Ag on complex formation. The combined experimental and ab initio results are consistent with the presence of a weak Kr-Ag covalent bond. (C) 2001 Academic Press |
| URL | <Go to ISI>://000168441400004 |
