大学化学 >> 2016, Vol. 31 >> Issue (12): 53-58.doi: 10.3866/PKU.DXHX201603035

化学实验 上一篇    下一篇

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

许秀芳*()   

  • 发布日期:2016-12-20
  • 通讯作者: 许秀芳 E-mail:xxfang@nankai.edu.cn
  • 基金资助:
    天津市自然科学基金项目(14JCYBJC20100);南开大学教育教学改革项目

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 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

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摘要：

结合教学实践，介绍一个面向高年级本科生的计算化学实验。运用量子化学软件Gaussian 09及其配套软件GaussView和UltraEdit，计算${{\text{H}}_{\text{2}}}{\text{(g) + }}\frac{1}{2}{{\text{O}}_{\text{2}}}{\text{(g) }} \to {{\text{H}}_{\text{2}}}{\text{O}}\left( {\text{g}} \right)$反应的内能、焓、熵、吉布斯自由能等热力学函数的变化值。旨在通过本实验，使学生初步掌握运用高水平量子化学计算方法进行构型优化、频率计算和能量计算的方法。

关键词: 计算化学实验, 量化计算, Gaussian 09软件, 热力学函数

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