Abstract
The origin of dynamic instability of molecular configurations is investigated from the standpoint of the virial theorem for second derivatives and a new proof of this theorem is provided for an arbitrary polyatomic system. It is shown that the closeness of the energies of the excited and ground electronic states leads to a dynamic instability of the molecule by at least one vibrational coordinate. It is proposed that the instability of the solution of the Hartree-Fock equations under the condition of small positive numbers of instability can be an indication of dynamic instability of the equilibrium molecular configuration.
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 22, No. 3, pp. 257–262, May–June, 1986.
The authors express their gratitude to G. E. Vaiman for the stimulating and helpful discussion.
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Mestechkin, M.M., Gershikov, A.G. The virial theorem for the second derivatives of adiabatic potential and the dynamic instability of polyatomic molecules. Theor Exp Chem 22, 239–244 (1986). https://doi.org/10.1007/BF00521147
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DOI: https://doi.org/10.1007/BF00521147