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Updated: Jul 8, 2025

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一个全新的全维Ab Initio分子间潜在能量表面和H2O-H2复合体的振动能量

Yipeng Yu1, Dongzheng Yang2, Yanzi Zhou1

  • 1Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, China.

The journal of physical chemistry. A
|December 18, 2023
PubMed
概括

为水- (H2O-H2) 相互作用开发了一个新的精确的潜在能量表面. 这个模型精确地描述了范德瓦尔斯系统,改善了低温碰撞的预测.

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