20 March 2000 New formula for the rotation matrix of normal coordinates under electronic transition
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Abstract
New formula for the matrix of finite rotation of normal coordinates during electronic transition is found. It has the property of orthogonality and is expressed via the eigenvectors of the matrix of kinematic coefficients and the matrix whose eigenvalues are the squares of molecular vibration frequencies. The formula was used for the calculation of the Duschinsky's matrix for the electronic transition A1g - B2u in the benzene molecule.
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Konstantin I. Gurjev, Konstantin I. Gurjev, Anna A. Chursova, Anna A. Chursova, } "New formula for the rotation matrix of normal coordinates under electronic transition", Proc. SPIE 4002, Saratov Fall Meeting '99: Laser Physics and Spectroscopy, (20 March 2000); doi: 10.1117/12.380122; https://doi.org/10.1117/12.380122
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