Stable numerical methods of approaching quantum mechanical molecular force fields to experimental data This paper presents mathematical background of data processing in vibrational spectroscopy. Regularizing algorithms of molecular force fields calculation based on the joint treatment of experimental and quantum mechanical data have been proposed within the frame of theory of regularization of nonlinear ill-posed problems. Different models of molecular force fields have been implemented in our SPECTRUM software package.
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- Kuramshina, Gulnara; Kochikov, Igor; Yagola, Anatoly: Stable numerical methods of approaching quantum mechanical molecular force fields to experimental data (2013)