Faist_Levine¶
-
libra_py.models.Faist_Levine.Faist_Levine(q, params)[source]¶ Faist and Levine, 2-level, 1-dim. potential describing the collision of alkali and halogen atoms
Ref: Faist, M. B.; Levine, R. D. JCP 1976, 64, 2953
- Parameters
q (MATRIX(1,1)) – nuclear coordinate
params (dictionary) –
parameters of the model potential, should contain:
params[“A_cov”] ( double ) [ units: Ha ]
params[“A_ion”] ( double ) [ units: Ha ]
params[“B_cov”] ( double ) [ units: Ha^(1/12) * Bohr ]
params[“B_ion”] ( double ) [ units: Ha^(1/12) * Bohr ]
params[“C_cov”] ( double ) [ units: Ha * Bohr^6 ]
params[“C_ion”] ( double ) [ units: Ha * Bohr^6 ]
params[“rho_cov”] ( double ) [ units: Bohr ]
params[“rho_ion”] ( double ) [ units: Bohr ]
params[“alp_M+”] ( double ) [ units: Bohr^3 ]
params[“alp_X-“] ( double ) [ units: Bohr^3 ]
params[“E_th”] ( double ) [ units: Ha ]
params[“A”] ( double ) [ units: Ha ]
params[“rho”] ( double ) [ units: Bohr ]
- Returns
obj, with the members:
obj.ham_dia ( CMATRIX(2,2) ): diabatic Hamiltonian
obj.ovlp_dia ( CMATRIX(2,2) ): overlap of the basis (diabatic) states [ identity ]
- obj.d1ham_dia ( list of 1 CMATRIX(2,2) objects ):
derivatives of the diabatic Hamiltonian w.r.t. the nuclear coordinate
obj.dc1_dia ( list of 2 CMATRIX(2,2) objects ): derivative coupling in the diabatic basis [ zero ]
- Return type
PyObject
-
libra_py.models.Faist_Levine.get_Faist_Levine_LiI()[source]¶ Parameters for the Li + I collision potential
Ref: Faist, M. B.; Levine, R. D. JCP 1976, 64, 2953
- Parameters
None –
- Returns
params, will contain the parameters:
params[“A_cov”] ( double ) [ units: Ha ]
params[“A_ion”] ( double ) [ units: Ha ]
params[“B_cov”] ( double ) [ units: Ha^(1/12) * Bohr ]
params[“B_ion”] ( double ) [ units: Ha^(1/12) * Bohr ]
params[“C_cov”] ( double ) [ units: Ha * Bohr^6 ]
params[“C_ion”] ( double ) [ units: Ha * Bohr^6 ]
params[“rho_cov”] ( double ) [ units: Bohr ]
params[“rho_ion”] ( double ) [ units: Bohr ]
params[“alp_M+”] ( double ) [ units: Bohr^3 ]
params[“alp_X-“] ( double ) [ units: Bohr^3 ]
params[“E_th”] ( double ) [ units: Ha ]
params[“A”] ( double ) [ units: Ha ]
params[“rho”] ( double ) [ units: Bohr ]
- Return type
dictionary
-
libra_py.models.Faist_Levine.get_Faist_Levine_NaI()[source]¶ Parameters for Na + I collision potential
Ref: Faist, M. B.; Levine, R. D. JCP 1976, 64, 2953
- Parameters
None –
- Returns
params, will contain the parameters:
params[“A_cov”] ( double ) [ units: Ha ]
params[“A_ion”] ( double ) [ units: Ha ]
params[“B_cov”] ( double ) [ units: Ha^(1/12) * Bohr ]
params[“B_ion”] ( double ) [ units: Ha^(1/12) * Bohr ]
params[“C_cov”] ( double ) [ units: Ha * Bohr^6 ]
params[“C_ion”] ( double ) [ units: Ha * Bohr^6 ]
params[“rho_cov”] ( double ) [ units: Bohr ]
params[“rho_ion”] ( double ) [ units: Bohr ]
params[“alp_M+”] ( double ) [ units: Bohr^3 ]
params[“alp_X-“] ( double ) [ units: Bohr^3 ]
params[“E_th”] ( double ) [ units: Ha ]
params[“A”] ( double ) [ units: Ha ]
params[“rho”] ( double ) [ units: Bohr ]
- Return type
dictionary