Ab initio molecular force fields fitted in Cartesian coordinates to experimental frequencies of isotopic species using symmetry constraints: application to indole and pyrrole molecules

Author:

Kochikov I. V.,Stepanova A. V.,Kuramshina G. M.

Funder

Russian Foundation for Basic Research

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics

Reference26 articles.

1. Tikhonov AN, Leonov AS, Yagola AG (1998) Nonlinear Ill-posed Problems. Chapman & Hall, London (Original Russian language edition: (1993) Nonlinear Ill-posed Problems. Nauka, Moscow)

2. Kochikov IV, Kuramshina GM, Pentin IA, Iagola AG (1981) Regularizing algorithm of the inverse vibrational problem solution. Dokl Akad Nauk SSSR 261:1104–1106

3. Kochikov IV, Kuramshina GM (1985) A complex of programs for the force-field calculations of polyatomic molecules by the Tikhonov regularization method. Vestnik Moskovskogo universiteta seria 2 Khimiia 26:354–358

4. Kochikov IV, Kuramshina GM, Yagola AG (1987) Stable numerical methods of solving certain inverse problems of vibrational spectroscopy. USSR Comput Math Math Phys 27:33–40

5. Kuramshina GM, Weinhold FA, Kochikov IV, Pentin YA, Yagola AG (1994) Joint treatment of ab initio and experimental data within Tikhonov regularization method. J Chem Phys 100:1414–1424

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