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Carbon monoxide bond length, force constant and infrared intensity variations in strong electric fields: Valence-shell calculations, with applications to properties of adsorbed and complexed CO

1974; Elsevier BV; Volume: 50; Issue: 1-3 Linguagem: Inglês

10.1016/0022-2852(74)90241-0

1096-083X

Noel S. Hush, Michael L. Williams,

Inorganic Fluorides and Related Compounds

The approximate finite-field SCF method with valence orbital basis set used earlier (N. S. Hush and M. L. Williams, Chem. Phys. Lett.5, 507, 1970; 6, 163, 1970) to calculate molecular polarizability tensor components is extended to examine the effects of strong electric fields on equilibrium nuclear configurations, vibration frequencies and vibrational transition intensities. Results for the carbon monoxide molecule in axial fields are reported and analyzed in this paper. These are applied to interpretation of infrared absorption measurements for weakly adsorbed CO, and infrared and CO bond-length measurements for carbonyl complexes.