Abstract
AbstractThe influence of electron density redistribution upon vibrational excitation ν←0 on the interaction energy between CO and the metal atom Me in Me(CO)n+ carbonyls, n=1–3, is discussed. It is shown that the decrease of the CO dipole in the carbonyls upon vibrational excitation is qualitatively similar to the one of CO in the gas state. The respective decrease of the total energy of carbonyl complexes mainly due to the electrostatic repulsion Me+–C+O− (ν>6) is estimated herein for positively charged carbonyl complexes with Me=Li, Na, K, or Rb, upon the proposition of a strong coupling between the CO vibration and the electronic excitation of the whole complex. The difference between the NO and CO ligands with respect to their vibrational excitation is discussed. Also the appearance of angular bicarbonyls in adsorbed state in zeolite frameworks is considered. © 2002 John Wiley & Sons, Inc. Int J Quantum Chem, 2002
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