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On the spectral intensities of vibrational transitions in polyatomic molecules: role of electrical and mechanical anharmonicities

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Abstract

A convergence study of intensities of transitions from vibrational ground state to the lower lying states is done with respect to the rank of the dipole moment surface (DMS) in the Taylor series expansion of the DMS. The relative roles of the mechanical and electrical anharmonicity are analyzed in the calculation of the intensities of vibrational transitions from ground state. We find that at least a quadratic expansion of the dipole moment functional is necessary to predict the intensities of vibrational transitions. The mechanical anharmonicity becomes important when the resonances between the vibrational states are significant.

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Acknowledgments

SB acknowledges the Dr. D. S. Kothari postdoctoral fellowship from UGC, India. MDP acknowledges support from UGC, India, in the form of CAS to the School of Chemistry, UPE to the University of Hyderabad and DST, India, for HPCF facility at the University of Hyderabad.

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  1. School of Chemistry, University of Hyderabad, Hyderabad, 500046, India

    Subrata Banik & M. Durga Prasad

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  1. Subrata Banik
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  2. M. Durga Prasad
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Correspondence to M. Durga Prasad.

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Banik, S., Durga Prasad, M. On the spectral intensities of vibrational transitions in polyatomic molecules: role of electrical and mechanical anharmonicities. Theor Chem Acc 131, 1282 (2012). https://doi.org/10.1007/s00214-012-1282-z

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