Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.
J Chem Phys. 2017 Mar 28;146(12):120901. doi: 10.1063/1.4978951.
Today's quantum chemistry methods are extremely powerful but rely upon complex quantities such as the massively multidimensional wavefunction or even the simpler electron density. Consequently, chemical insight and a chemist's intuition are often lost in this complexity leaving the results obtained difficult to rationalize. To handle this overabundance of information, computational chemists have developed tools and methodologies that assist in composing a more intuitive picture that permits better understanding of the intricacies of chemical behavior. In particular, the fundamental comprehension of phenomena governed by non-covalent interactions is not easily achieved in terms of either the total wavefunction or the total electron density, but can be accomplished using more informative quantities. This perspective provides an overview of these tools and methods that have been specifically developed or used to analyze, identify, quantify, and visualize non-covalent interactions. These include the quantitative energy decomposition analysis schemes and the more qualitative class of approaches such as the Non-covalent Interaction index, the Density Overlap Region Indicator, or quantum theory of atoms in molecules. Aside from the enhanced knowledge gained from these schemes, their strengths, limitations, as well as a roadmap for expanding their capabilities are emphasized.
今天的量子化学方法极其强大，但依赖于复杂的量，如大规模多维波函数，甚至更简单的电子密度。因此，在这种复杂性下，化学洞察力和化学家的直觉往往会丧失，使得获得的结果难以合理化。为了处理这种信息过剩，计算化学家已经开发出工具和方法，以帮助构建更直观的图像，从而更好地理解化学行为的复杂性。特别是，对于由非共价相互作用控制的现象的基本理解，无论是总波函数还是总电子密度，都不容易实现，但可以使用更具信息量的量来实现。这种观点概述了专门为分析、识别、量化和可视化非共价相互作用而开发或使用的这些工具和方法。这些方法包括定量能量分解分析方案以及更定性的方法类别，如非共价相互作用指数、密度重叠区域指示器或分子中的原子量子理论。除了从这些方案中获得的增强知识外，还强调了它们的优势、局限性以及扩展其功能的路线图。
