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Ab initio molecular force fields fitted in Cartesian coordinates to experimental frequencies of isotopic species using symmetry constraints: application to indole and pyrrole molecules |
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| Authors: | Kochikov I. V. Stepanova A. V. Kuramshina G. M. |
| Affiliation: | 1.Scientific Research Computer Centre, Lomonosov Moscow State University, Moscow, 119991, Russia ;2.Department of Physical Chemistry, Faculty of Chemistry, Lomonosov Moscow State University, Moscow, 119991, Russia ; |
| Abstract: | Structural Chemistry - We present the new computational procedure for the fitting ab initio molecular force fields represented in Cartesian coordinates to the experimental frequencies with... |
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