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Quantum Calculations of Intramolecular IR Spectra of Ice Models Using Ab Initio Potential and Dipole Moment Surfaces

Hanchao Liu1, Yimin Wang1, Joel M Bowman1

  • 1Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, United States.

The Journal of Physical Chemistry Letters
|August 21, 2015
PubMed

Keywords:
IR spectraab initio water potentialice modelsintramolecular vibrational modeslocal-monomer modelovertone of bend

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