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Citation: 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. doi: 10.12461/PKU.DXHX202411049 shu

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

School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, Shandong Province, China

Received Date: 11 November 2024
Revised Date: 14 February 2025

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