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

doi:10.12461/PKU.DXHX202411049

Abstract

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

Xiaolong Zhang, Mingshan Jin, Shaoli Liu, Bingfei Yan, Yun Li. Constructing High-Precision Potential Energy Surfaces Based on Physical Models: A Comprehensive Computational Chemistry Experiment[J].University Chemistry, 2025, 40(10): 257-262.

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

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