在循环水群中对H结合网络的计算研究, (H2O) n (n = 3-12)
Constantinos D Zeinalipour-Yazdi1,2
1Department of Computing, Mathematics, Engineering and Natural Sciences, Northeastern University London, London, E1W 1LP, UK. constantinos.zeinalipour@nulondon.ac.uk.
这项研究调查了中性水集群 (H2O) n,该研究显示,随着集群大小的增加,键强度会增加. 观察到循环结网络,在n=11集群中出现了不寻常的带隙减少.
科学领域:
- 计算化学计算化学
- 物理化学 物理化学
- 材料科学 材料科学 材料科学
背景情况:
- 研究的中性水集群 (H2O) n,对于n=3-12.
- 检查了相互作用能量和键强度趋势.
- 利用分子建模 (MM) 和密度函数理论 (DFT).
研究的目的:
- 详细说明中性水集群的相互作用能量.
- 了解集群大小和键强度之间的关系.
- 为了确定循环结网络的形成.
主要方法:
- 使用MMFF94力场和B3LYP方法.
- 用了各种各样的大型基础集进行计算.
- 使用高斯工具分析了分子轨道图和IR振动频率.
主要成果:
- 键强度随着水集群大小的增加而增加.
- 确定了-25.9 kJ/mol的平均结合变化.
- 循环结网络通过轨道和光谱分析来确定.
- 在n=11的水群中观察到一个不寻常的带隙减少,表明一个循环网络.
结论:
- 水团中的键的强度取决于大小.
- 原子有两个明显的部分电荷,改善了水集群建模.
- 循环结网络在中性水群中普遍存在.
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