Experimental and theoretical study of electro-optics of molecular dimers OC...HF and HCN...HF

Michael O. Bulanin; V. P. Bulychev; K. G. Tokhadze; A. I. Uspensky

doi:10.1117/12.267778

3 March 1997 Experimental and theoretical study of electro-optics of molecular dimers OC...HF and HCN...HF

Michael O. Bulanin, V. P. Bulychev, K. G. Tokhadze, A. I. Uspensky

Proceedings Volume 3090, 12th Symposium and School on High-Resolution Molecular Spectroscopy; (1997) https://doi.org/10.1117/12.267778
Event: 12th Symposium and School on High Resolution Molecular Spectroscopy, 1996, St. Petersburg, Russian Federation

Abstract

We report an experimental study of the band shapes and relative IR intensities for the stretching v₁ and librational v_L modes of the HF subunit in complexes with OC and HCN. The ratio of the transition dipole moments for the v₁ and v_L bands is found to be close to unity. The relative intensities of the stretching and librational modes in typical H-bonded species (CH₃)₂CO. . .HF and (CH₃)₂O. . .HF are also measured for comparison. A multidimensional quantum mechanical problem of the relative motion of monomers in complexes is solved using model intermolecular interaction potentials and the wave functions expanded in products of 1D-basis functions. Classification of the states of relative motions of monomers is made by considering various cuts through the wave functions. Motions involving different degrees of freedom are shown to be strongly coupled. The frequencies and transition probabilities of the low-frequency modes are computed. The vibrationally averaged electro-optic parameters of complexes evaluated in the framework of the electrostatic induction model are in satisfactory agreement with the experimental data.

Citation Download Citation

Michael O. Bulanin, V. P. Bulychev, K. G. Tokhadze, and A. I. Uspensky "Experimental and theoretical study of electro-optics of molecular dimers OC...HF and HCN...HF", Proc. SPIE 3090, 12th Symposium and School on High-Resolution Molecular Spectroscopy, (3 March 1997); https://doi.org/10.1117/12.267778

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KEYWORDS

Electro optics

Data modeling

Electro optical modeling

Motion models

Wave propagation

Transition metals

Molecules

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