ectoolkits.analysis.acidity module#

ectoolkits.analysis.acidity.get_cls_vib_fe(frequencies_list, T)[source]#
ectoolkits.analysis.acidity.get_dummy_insert_fe(frequencies_list, T)[source]#
ectoolkits.analysis.acidity.get_dummy_insert_fe_hydronium(T=298)[source]#
ectoolkits.analysis.acidity.get_gas_partition(frequencies_list, I_list, T, sigma)[source]#

only used for H2Od and H2O gas partition function. In high temperature limit

_extended_summary_

Parameters:

  • frequencies_list (_type_) – _description_

  • I_list (_type_) – _description_

  • T (_type_) – _description_

  • sigma (_type_) – _description_

Returns:

_description_

Return type:

_type_

ectoolkits.analysis.acidity.get_partition_ratio(frequencies_list, T=298)[source]#
ectoolkits.analysis.acidity.get_partition_ratio_hydronium(T=298)[source]#
ectoolkits.analysis.acidity.get_quant_vib_fe(frequencies_list)[source]#
ectoolkits.analysis.acidity.get_quantum_correction(frequencies_list, T)[source]#

get quantum correction acidity calculation

_extended_summary_

ectoolkits.analysis.acidity.get_quantum_correction_hydronium(T=298)[source]#
ectoolkits.analysis.acidity.get_rot_temp(I)[source]#

moment of inertia (I) in atomic unit

see ref eq B = hbar^2 / 2I theta_rot = B/kB :param I_list: _description_ :type I_list: _type_

ectoolkits.analysis.acidity.get_vib_temp(frequency)[source]#

frequency in cm-1

_extended_summary_

Parameters:

frequency (_type_) – _description_

Returns:

_description_

Return type:

_type_