Abstract
An inverse problem on calculating the force field parameters of a molecule from experimental data and its solution using regularizing algorithms are considered The choice of a priori constraints that may be imposed on solutions of the inverse vibrational problem is analyzed in terms of quantum mechanical calculations of some polyatomic molecules at different levels of theory, including electron correlation.
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Translated from Zhumal Struktumoi Khimii, Vol. 38, No. 2, pp. 221–239, March–April, 1997. Original article submitted June 14, 1996.
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Kuramshina, G.M., Yagola, A.G. A priori constraints in the force field calculations of polyatomic molecules. J Struct Chem 38, 181–194 (1997). https://doi.org/10.1007/BF02762644
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DOI: https://doi.org/10.1007/BF02762644