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

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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 Publisher: Ohio State University 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 $\Delta v=1,2,3$. Description: $^{a}$K.K. Lehmann, J.Chem.Phys. 79, 1098 (1983) $^{b}$I.M. Mills, A.G. Robiette, Mol. Phys. 56, 743 (1985) $^{c}$G. Longhi, L. Ricard, S. Abbate, G. Zerbi, J. Chem. Phys., 88, 6733 (1988) $^{d}$G. Amat, H.H. Nielsen, G. Tarrago, Rotation-Vibration in Polyatomic Molecules, M. Dekker, NY,(1971) $^{e}$X.G. Wang, E.L. Sibert III, J. Chem. Phys., 113, 5384 (2000) Author Institution: Dipartimento di Scienze Biomediche e Biotecnologie, Universita di Brescia URI: http://hdl.handle.net/1811/20456 Other Identifiers: 2002-RC-04