Development and Implementation of Advanced Fitting Methods for the Calculation of Accurate Molecular Structures.

@article{Mendolicchio2017DevelopmentAI,
  title={Development and Implementation of Advanced Fitting Methods for the Calculation of Accurate Molecular Structures.},
  author={Marco Mendolicchio and Emanuele Penocchio and Daniele Licari and Nicola Tasinato and Vincenzo Barone},
  journal={Journal of chemical theory and computation},
  year={2017},
  volume={13 6},
  pages={3060-3075}
}
The determination of accurate equilibrium molecular structures plays a fundamental role for understanding many physical-chemical properties of molecules, ranging from the precise evaluation of the electronic structure to the analysis of dynamical and environmental effects in tuning their overall behavior. For this purpose the so-called semiexperimental approach, based on a nonlinear least-squares fit of the moments of inertia associated with a set of available isotopologues, allows one to… CONTINUE READING