6533b870fe1ef96bd12cfa6e

RESEARCH PRODUCT

Jet-cooled FTIR spectroscopy and analysis of the C–O stretch fundamental of Ni(CO)4

subject

description

Rovibrational spectra of the C–O stretch band (ν5) of Ni(CO)4 have been recorded at 0.006 cm− 1 resolution by coupling a low pressure continuous supersonic jet with a high resolution interferometer. The spectrum has been analysed thanks to the STDS software (see http://icb.u-bourgogne.fr/OMR/SMA/SHTDS/) that implements the tensorial formalism developed in the Dijon group for tetrahedral molecules. We obtain a very satisfying simulation thanks to an effective Hamiltonian expanded up to order 3. The asymmetry of the high-J lines is due to a small tetrahedral splitting and is well reproduced. The root mean square deviation is 0.96 × 10− 3 cm− 1. The Coriolis constant is somewhat larger than for other spherical-top carbonyls like Mo(CO)6 and W(CO)6 and, as a consequence, the level structure displays a standard three-branch structure, typical for triply degenerate fundamentals.