radis.phys.morse module

Created on Tue Jul 31 16:28:43 2018.

@author: erwan

morse_increment(Dzero, we, wexe=0, weye=0, weze=0, weae=0, webe=0, wece=0)[source]

Get Morse potential energy increment correction for given molecule.

Parameters
  • Dzero (cm-1) – dissociation energy

  • we, wexe, etc. (cm-1) – spectroscopic parameters

Notes

Internal:

Dzero = self.Ediss d_equil = (Dzero+0.5*we-0.25*wexe+0.125*weye

  • 0.0625*weze+0.03125*weae+0.015625*webe

  • 7.8125e-3*wece)

v_inc = we**2 / (2*d_equil)

References

Specair