大学化学 >> 2025, Vol. 40 >> Issue (10): 257-262.doi: 10.12461/PKU.DXHX202411049

化学实验 上一篇    下一篇

基于物理模型构建高精度势能面——介绍一个计算化学综合实验

张晓龙, 金明善, 刘绍丽, 焉炳飞, 李运   

  1. 烟台大学化学化工学院, 山东烟台 264005
  • 收稿日期:2024-11-11 录用日期:2025-02-14 发布日期:2025-09-17
  • 通讯作者: 张晓龙 E-mail:xiaolongzhang@ytu.edu.cn
  • 基金资助:
    烟台大学教学改革研究项目(JYXM2024076Q;JYXM2024047Y);山东省本科高校教学改革面上项目(M2023301)

Constructing High-Precision Potential Energy Surfaces Based on Physical Models: A Comprehensive Computational Chemistry Experiment

Xiaolong Zhang, Mingshan Jin, Shaoli Liu, Bingfei Yan, Yun Li   

  1. School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, Shandong Province, China
  • Received:2024-11-11 Accepted:2025-02-14 Published:2025-09-17
  • Contact: Xiaolong Zhang E-mail:xiaolongzhang@ytu.edu.cn

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摘要： 势能面在预测化学反应路径、分子光谱和动力学过程模拟等领域至关重要。现有的本科计算化学实验大多侧重应用商业软件对势能面进行拟合，在编程方面鲜有涉及。本实验利用Fortran程序语言构建CO-He复合物的摩斯长程函数势能面。旨在通过本实验，加深学生对势能面相关理论的理解，培养学生编程技能，为以后从事科研工作打好基础。

关键词: 计算化学综合实验, 势能面, 摩斯长程势能, 范德华相互作用

Abstract: Potential energy surfaces play a pivotal role in predicting chemical reaction pathways, molecular spectroscopy, and simulating kinetic processes. While most existing undergraduate computational chemistry experiments emphasize using commercial software for potential energy surface fitting, they seldom incorporate programming components. This experiment employs Fortran programming to construct the Morse/Long-Range potential energy surface for CO-He complexes. Designed to enhance students' programming proficiency and deepen their theoretical understanding of potential energy surfaces, this experiment provides essential groundwork for future scientific research.

Key words: Computational chemistry experiment, Potential energy surface, Morse/Long-Range potential, van der Waals interactions