通过分散校正的第二阶级梅勒-普莱塞特扰动理论改进了内部和分子间相互作用的描述
Gregory J O Beran1, Chandler Greenwell1, Cameron Cook1
1Department of Chemistry, University of California, Riverside, California 92521, United States.
Accounts of chemical research
|November 14, 2023
概括
一个新的自旋元件缩放,分散校正的第二阶Møller-Plesset扰动理论 (SCS-MP2D) 模型准确地描述了分子晶体. 这种量子化学方法改善了对有机凝聚相系统的结构能量和分子间相互作用的预测.
科学领域:
- 计算化学的计算化学
- 量子化学 是一个量子化学.
- 材料科学 材料科学 材料科学
背景情况:
- 精确的有机晶体量子化学建模需要平衡分子内和分子间相互作用的方法.
- 现有的方法往往在压缩相系统的计算可负担性和准确性方面扎.
研究的目的:
- 为有机晶体开发一个计算效率高,准确的电子结构方法.
- 改进分子凝聚相问题的构造能量和分子间相互作用的描述.
主要方法:
- 开发一个旋转组件缩放,分散校正的第二阶Møller-Plesset扰动理论 (SCS-MP2D) 模型.
- 通过分散校正 (格里姆的D3模型) 和旋转组件缩放来增强正规的MP2.
- 将SCS-MP2D应用于分子晶体问题,包括密度函数理论 (DFT) 用于格子处理和SCS-MP2D用于构造性校正.
主要成果:
- 该SCS-MP2D模型显示的精度可比或比许多密度函数的精度更好,对形态能量和分子间相互作用.
- SCS-MP2D成功地解决了分子晶体中对 π 系统的 DFT 中的移位错误.
- 对阿克西替尼,ROY分子和光机械晶体的应用显示了对晶体多态稳定性和结构转换的改进预测.
结论:
- SCS-MP2D提供了一个可负担得起的,精确的计算方法来建模有机晶体和凝结相系统.
- 该方法为晶体多态和光机械晶体行为提供了可靠的预测.
- 对SCS-MP2D模型参数化的进一步改进可能会导致更高的准确性.
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