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化学和量子力学在2019年:给我们洞察力和数字
Frank Neese1, Mihail Atanasov1,2, Giovanni Bistoni1
1Department of Molecular Theory and Spectroscopy , Max Planck Institut für Kohlenforschung , Kaiser-Wilhelm Platz 1 , 45470 Mülheim an der Ruhr , Germany.
Journal of the American Chemical Society
|January 11, 2019
概括
现代计算化学提供了准确的数值结果和化学见解. 这一观点修改了查尔斯·考尔森 (Charles Coulson) 1959年发表的声明,认为"洞察力和数字"现在可以在化学理解中共同实现.
科学领域:
- 计算化学
- 量子化学
- 化学物理
背景情况:
- 查尔斯·考尔森在1959年的声明中强调了精确的计算与化学理解之间的断裂.
- 在历史上,精确的计算和直观的化学解释往往是矛盾的.
研究的目的:
- 根据现代计算能力重新评估考尔森的说法.
- 展示精确的第一原则计算与化学语言解释之间的协同作用.
- 倡导一个统一的方法,既能提供数值准确性,又能提供概念洞察力.
主要方法:
- 对计算化学的历史视角的审查.
- 对现代基于波函数的第一原理计算方法的分析.
- 用化学术语解释计算结果的工具.
- 在不同化学学科的案例研究.
主要成果:
- 对于大型分子系统来说,准确的第一原理计算现在是可行的.
- 通过使用化学语言来解释复杂的计算数据.
- 计算和解释的整合产生了"洞察力和数字".
结论:
- 现代计算化学成功地弥合了数字精度和化学直觉之间的差距.
- 考尔森的原始二分法得到解决,使化学现象的整体理解成为可能.
- 这些例子展示了"洞察力和数字"在各种化学领域的实际应用.
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