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

Function Documentation

void calc::calcthermo(const SystemData &sys, double T, double P, double &corrU, double &corrH, double &corrG, double &S, double &CV, double &CP, double &QV, double &Qbot)

Calculate thermodynamic properties (output-parameter overload)

Convenience overload that extracts totals from ThermoResult into individual output parameters. Used by the T/P scan loop.

Parameters:

  • sys – SystemData structure with molecular data and parameters

  • T – Temperature in Kelvin

  • P – Pressure in atmospheres

  • corrU – [out] Thermal correction to internal energy (kJ/mol)

  • corrH – [out] Thermal correction to enthalpy (kJ/mol)

  • corrG – [out] Thermal correction to Gibbs energy (kJ/mol)

  • S – [out] Total entropy (J/mol-K)

  • CV – [out] Constant volume heat capacity (J/mol-K)

  • CP – [out] Constant pressure heat capacity (J/mol-K)

  • QV – [out] Vibrational partition function

  • Qbot – [out] Bottom partition function (rotational + electronic)