Function calc::getvibcontri(const SystemData&, double, double&, double&, double&, double&)

• Defined in File calc.h

Function Documentation

void calc::getvibcontri(const SystemData &sys, double T, double &U_vib, double &CV_vib, double &S_vib, double &QV)

Calculate total vibrational contributions at temperature.

Computes the total thermodynamic contributions from all vibrational modes at a given temperature using the harmonic oscillator approximation.

Parameters:

• sys – SystemData structure with vibrational data

• T – Temperature in Kelvin

• U_vib – [out] Total vibrational internal energy

• CV_vib – [out] Total vibrational heat capacity at constant volume

• S_vib – [out] Total vibrational entropy

• QV – [out] Vibrational partition function