Symmetry-Adapted Ro-vibrational Basis Functions for Variational Nuclear Motion Calculations: TROVE Approach.

@article{Yurchenko2017SymmetryAdaptedRB,
  title={Symmetry-Adapted Ro-vibrational Basis Functions for Variational Nuclear Motion Calculations: TROVE Approach.},
  author={Sergei N. Yurchenko and Andrey Yachmenev and Roman I. Ovsyannikov},
  journal={Journal of chemical theory and computation},
  year={2017},
  volume={13 9},
  pages={4368-4381}
}
We present a general, numerically motivated approach to the construction of symmetry-adapted basis functions for solving ro-vibrational Schrödinger equations. The approach is based on the property of the Hamiltonian operator to commute with the complete set of symmetry operators and, hence, to reflect the symmetry of the system. The symmetry-adapted ro-vibrational basis set is constructed numerically by solving a set of reduced vibrational eigenvalue problems. In order to assign the irreducible… CONTINUE READING

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