First-Principle Calculation of Reduced Masses in Vibrational Analysis Using Generalized Internal Coordinates: Some Crucial Aspects and Examples

@article{Stare2007FirstPrincipleCO,
  title={First-Principle Calculation of Reduced Masses in Vibrational Analysis Using Generalized Internal Coordinates: Some Crucial Aspects and Examples},
  author={Jernej Stare},
  journal={Journal of chemical information and modeling},
  year={2007},
  volume={47 3},
  pages={840-50}
}
In this paper we present and analyze the most essential aspects of reduced masses along generalized internal coordinates. The definition of reduced masses in the internal coordinate formalism is established through the Wilson G-matrix concept and includes sophisticated relations between internal and Cartesian coordinates. Moreover, reduced masses in internal coordinates are, in general, no longer constant but coordinate-dependent. Based on the approach presented earlier [Stare, J.; Balint-Kurti… CONTINUE READING

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