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Updated: Jun 14, 2025

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基于自动生成的潜在能量表面的振动结构计算中的曲线坐标的比较

Moritz Schneider1, Guntram Rauhut1

  • 1Institute for Theoretical Chemistry, University of Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany.

The Journal of chemical physics
|September 3, 2024
PubMed
概括

曲线坐标可以改善灵活分子的振动结构计算,特别是具有大幅度运动的分子. 本研究提出了一种灵活的方法,用于利用这些高级坐标生成潜在能量表面.

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