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Infrared spectra and UHF SCF calculations of HF complexes with NO, (NO)2, and NO2 (1987)

Davis, Steven R. ; Andrews, Lester ; Trindle, Carl O.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 86 (1987), S. 6027-6033

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: HF complexes with nitric oxide and nitrogen dioxide were prepared in argon matrices and studied using IR spectroscopy and unrestricted Hartree–Fock SCF calculations. The results indicate the formation of three different complexes NO--HF, ONNO--HF, and ONO--HF, in which the hydrogen atom of HF is bound to an oxygen atom of the base in each complex. Perturbations in the N–O stretching base submolecule modes were observed in each complex and all were blue shifted with respect to the free base. From the calculations, the unpaired electron was found to be contained in a π antibonding orbital which is in the plane of the NO–HF and ONO–HF complexes.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.452490

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