radis.phys.morse moduleΒΆ
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]ΒΆ
Get Morse potential energy increment correction for given molecule.
- Parameters:
Dzero (cm-1) β dissociation energy
we, wexe, etc. (cm-1) β 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