Molecule Types Vibrational Structure Force Field Analysis

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Force Field Analysis Sample Data Files

This shows some examples of data files for force field analysis in various molecules.  See also the worked examples.

The files listed below reproduce the fits given in  L. Hedberg and I. M. Mills,  J. Molec. Spectrosc. 203, 82 (2000). This paper describes both purely empirical fits, and scaling of ab initio force constants to match experiment.

• C₂H₂
  
• C₂H₄

• The Jahn-Teller effect in the B state of NH3. This force field analysis includes the Jahn-Teller effect, and shows how isotope independent potential energy surface parameters can be used to calculate vibrational parameters and energy levels in NH₃, NH₂D, ND₂H and ND₃. The work is described in A.K. Saha, G. Sarma, C-H Yang, S. van de Meerakker, D.H. Parker and C.M. Western, Phys. Chem. Chem. Phys., (2015), doi:10.1039/C5CP01299F.