氢气和氧气生成气态水反应热力学函数的高水平量化计算研究--介绍一个计算化学实验

doi:10.3866/PKU.DXHX201603035

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*()

College of Chemistry, Nankai University, Tianjin 300071, P. R. China

Published:2016-12-20
Contact: Xiu-Fang XU E-mail:xxfang@nankai.edu.cn
Supported by:
天津市自然科学基金项目(14JCYBJC20100);南开大学教育教学改革项目

Abstract

Abstract:

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

Xiu-Fang XU. High-Level Quantum Chemistry Calculation on Thermodynamic Parameters for Generation of Vaporous Water from Hydrogen and Oxygen[J].University Chemistry, 2016, 31(12): 53-58.

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

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