University Chemistry ›› 2016, Vol. 31 ›› Issue (12): 53-58.doi: 10.3866/PKU.DXHX201603035

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High-Level Quantum Chemistry Calculation on Thermodynamic Parameters for Generation of Vaporous Water from Hydrogen and Oxygen

Xiu-Fang XU*()   

  • Published:2016-12-20
  • Contact: Xiu-Fang XU
  • Supported by:


On the basis of teaching practice, we introduce a computational chemistry experiment for highgrade undergraduate students. This experiment uses Gaussian 09, GaussView and UltraEdit softwares to calculate the changes of thermodynamic parameters for generation of vaporous water from hydrogen and oxygen, including the internal energy, enthalpy, entropy and Gibbs free energy. Through this experiment, students will learn how to perform the geometry optimization, frequency calculation and energy calculation with the high-level quantum chemistry calculation methods.

Key words: Computational chemistry experiment, Quantum chemistry calculation, Gaussian 09 software, Thermodynamic parameter