ABLRI:一个用于计算两个单体在它们非退化的状态之间的长距离相互作用能量的程序
Yipeng Yu1, Dongzheng Yang2, Xixi Hu3,4
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 chemical physics
|May 15, 2024
概括
研究人员开发了一种新方法来计算分子之间的远程 (LR) 相互作用. 这种方法准确地预测了冷和超冷碰撞的分子间潜在能量表面 (IPES).
科学领域:
- 物理化学 物理化学
- 计算化学计算化学
- 分子相互作用 分子相互作用
背景情况:
- 准确描述远程 (LR) 相互作用对于理解分子碰撞至关重要,特别是在寒冷和超冷状态下.
- 目前还缺少一种用于构建任意分子/原子在LR区域中的分子间潜在能量表面 (IPES) 的通用方法.
研究的目的:
- 推导出用于计算任意分子/原子之间的LR相互作用能量的一般分析方法.
- 开发一种用于预测LR分子间相互作用的实用计算工具.
主要方法:
- 使用多极扩张和非退化扰动理论,为LR相互作用能量衍生了分析表达式.
- 使用群理论方法开发了独立的静电性质 (多极时刻,极化性) 的笛卡尔元件.
- 将衍生式实现到一个FORTRAN程序 (ABLRI) 中,用于计算分子间相互作用能量.
主要成果:
- 成功地获得了LR相互作用能量的实际分析公式.
- 开发了ABLRI程序,能够计算大距离电子基态中的任意单体的相互作用能量.
- 为H2O-H2和O2-H系统构建了LR IPES,显示出与ab initio计算的良好一致.
结论:
- 开发的分析方法和ABLRI程序为计算LR分子间相互作用提供了可靠的工具.
- 该程序的准确性通过其与高层次的初始计算的一致性得到验证.
- 这项工作解决了在LR制度下对IPES构建的一般方法的需求.
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