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ANALYTICAL DESCRIPTION OF FREQUENCIES, DIPOLE STRENGTHS AND ROTATIONAL STRENGTHS FOR FUNDAMENTAL AND OVERTONE CH-STRETCHING TRANSITIONS

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/20456

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Title: ANALYTICAL DESCRIPTION OF FREQUENCIES, DIPOLE STRENGTHS AND ROTATIONAL STRENGTHS FOR FUNDAMENTAL AND OVERTONE CH-STRETCHING TRANSITIONS
Creators: Longhi, G.; Gangemi, R.; Abbate, S.
Issue Date: 2002
Abstract: The normal mode to local mode transition has been described in the past by basic arguments centered on symmetry and on perturbative-type numerical quantum mechanical $calculations^{ab}$. In this work we investigate the absorption and Vibrational Circular Dichroism (VCD) spectra for a two degrees of freedom model of an HCCH chiral fragment endowed with $C_{2}$-symmetry, for the fundamental ($\Delta v=1$) and first two overtone regions $\Delta v=2,3$). We include electrical $anharmonicity ^{c}$ in addition to mechanical anharmonicity, and deal with them in the framework of the Van Vleck contact transformation theory $^{de}$. By making use of an algebraic manipulator (Maple) we are able to derive useful analytical expressions for frequencies, dipole strengths and rotational strengths for $\Delta v=1,2,3$.
URI: http://hdl.handle.net/1811/20456
Other Identifiers: 2002-RC-04
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