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THEORY OF VIBRATIONAL SPECTRA OF MOLECULAR COMPLEXES: SOME INDO CALCULATIONS

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/8392

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Title: THEORY OF VIBRATIONAL SPECTRA OF MOLECULAR COMPLEXES: SOME INDO CALCULATIONS
Creators: Carreira, L. A.; Person, Willis B.
Issue Date: 1970
Abstract: Energies of interaction, vibrational frequency shifts, intermolecular vibration frequencies, and infrared intensity changes, all of them resulting from bringing two molecules together to form a one-to-one complex, have been calculated using the Pople-Beveridge-Dobosh INDO approximate quantum-mechanical $treatment,^{1}$ for a number of different ``complexes” in some different geometrical configurations. Calculations are restricted to the treatment of molecules composed of atoms from the first row of the periodic table, but the calculations for $H_{3}N-F_{2}$, for example, provide a good model for the interactions between amines and $I_{2}$. The extent of charge transfer from $NH_{3}$ to $F_{2}$, for example, has been calculated and the calculated charge distribution compared with that expected from simpler charge transfer theory and from experimental results in $I_{2}$ complexes. The relationship between the extent of charge transfer and the frequency shift of the halogen-halogen stretching vibration, suggested empirically by Friedrich and $Person,^{2}$ has been tested for these model systems. Calculations have been made for model systems including: $NH_{3}$ with $F_{2}$, $NH_{3}$ with $H_{2}$ (two different orientations), $NH_{3}$ with $N_{2}$ (two different orientations), and the water dimer. These results provide a rather complete theoretical model for understanding changes, both in frequency and in intensity, of vibrational spectra of molecules as they interact to form complexes.
URI: http://hdl.handle.net/1811/8392
Other Identifiers: 1970-D-3
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