Ab Initio Vibrational Spectroscopy of cis- and trans-Formic Acid from a Global Potential Energy Surface.

@article{Tew2016AbIV,
  title={Ab Initio Vibrational Spectroscopy of cis- and trans-Formic Acid from a Global Potential Energy Surface.},
  author={David P. Tew and Wataru Mizukami},
  journal={The journal of physical chemistry. A},
  year={2016},
  volume={120 49},
  pages={9815-9828}
}
A global analytic potential energy surface for the ro-vibrational dynamics of cis- and trans-formic acid is presented, constructed using LASSO-based regression to reproduce CCSD(T)(F12*)/cc-pVTZ-F12 energies. The fit is accurate to 0.25% has an RMS deviation from the ab initio data of 9 cm-1 for the energy range 0-15000 cm-1. Converged J = 0 vibrational eigenstates are reported, computed using vibrational configuration interaction with an internal coordinate path Hamiltonian for the torsional… CONTINUE READING
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