Using experimental data and a contracted basis Lanczos method to determine an accurate methane potential energy surface from a least squares optimization.

@article{Wang2014UsingED,
  title={Using experimental data and a contracted basis Lanczos method to determine an accurate methane potential energy surface from a least squares optimization.},
  author={Xiao-Gang Wang and Tucker Carrington},
  journal={The Journal of chemical physics},
  year={2014},
  volume={141 15},
  pages={154106}
}
We obtain an accurate methane potential energy surface (PES) by starting with the ab initio PES of Schwenke and Partridge [Spectrochim. Acta A 57, 887 (2001)] and adjusting 5 of their parameters to reproduce 40 reliable experimentally determined vibrational levels of CH4. The 40 levels include all 35 levels in polyads up to and including the Octad and 5… CONTINUE READING