在拓原子之间进行短距离排斥的白金汉参数的可转移性
Jaiming J K Chung1, Matthew L Brown1, Paul L A Popelier1
1Department of Chemistry, The University of Manchester, Oxford Road, Manchester M13 9PL, Great Britain.
The journal of physical chemistry. A
|May 28, 2024
概括
使用26个分子中的原子的白金汉潜力来建模绝缘和变形能量. 固态能量参数显示出比变形能量参数更好的分子之间的可转移性.
科学领域:
- 计算化学是一种计算化学.
- 量子化学是一种量子化学.
- 分子建模分子建模
背景情况:
- 巴金汉潜在模型是原子之间的短距离相互作用.
- 变形和固态能量对于理解分子行为至关重要.
- 交互量子原子 (IQA) 能量分解方案用于计算这些能量.
研究的目的:
- 为了使白金汉潜力的排斥部分适应特定原子的变形和固态能量 (碳基碳,碳基氧,氨基).
- 评估白金汉潜能参数 (A和B) 在不同分子环境中的可转移性.
- 为了研究固态和变形能量的关系及其潜在的物理含义.
主要方法:
- 使用IQA方案计算了26个分子中的碳基碳,碳基氧和氨基原子的变形和硬质能量.
- 将这些能量与令人厌恶的白金汉潜力相匹配.
- 通过计算整个数据集的根平均平方误差 (RMSE) 来评估参数可转移性.
主要成果:
- 固态能量始终遵循与距离的指数行为.
- 变形能量并不总是表现出简单的指数行为.
- 36%的固体能量参数和10%的变形能量参数显示RMSE<4kJ/mol,表明固体能量的转移性更好.
- 在白金汉潜在参数A和B之间观察到强大的指数和指数-线性零碎关系.
结论:
- 来自白金汉电位的立体能量参数比变形能量参数更容易转移.
- 这些发现提供了对短距离原子相互作用的性质和白金汉潜力的适用性的见解.
- 对白金汉潜能参数和观察到的关系的物理解释进行进一步的研究是有必要的.
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