Abstract
Within the framework of the one-parameter theory of vibronic activation (OVTA), vibronic constants have been determined for the ground, ionized, and excited electronic states of the hydrogen molecule. Charge transfer and changes in energy of the H-H bond were calculated in the interval of stretching vibrations from 2200 to 4400 cm−1, covering all cases of coordination of both σ- and π-complexes. It has been shown that breakdown of complexes with molecular hydrogen takes place at IR spectral frequencies of 2200–2400 cm−1. The results obtained in this work are in good agreement with experimental data.
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 28, No. 1, pp. 34–38, January–February, 1992.
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Budnikov, S.S. Activation of molecular hydrogen upon coordination: The vibronic approach. Theor Exp Chem 28, 31–35 (1992). https://doi.org/10.1007/BF01006990
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DOI: https://doi.org/10.1007/BF01006990