On Characterization of 3D Molecular Structure
On Characterization of 3D Molecular Structure
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DOI：
10.1007/0-306-46907-3_6
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发表时间：
2002
期刊：
影响因子：
--
通讯作者：
M. Randic;M. Razinger
中科院分区：
文献类型：
--
作者：
M. Randic;M. Razinger
化学的中心主题之一是研究结构与性质的关系。在早期，量子化学主要关注的是，可以说是全神贯注于与化学键的性质有关的问题。[1]在量子理论出现之前，化学家们相信有一种特殊的“化学力”，这种力具有短程、方向性和饱和性--这三种特性都与众所周知的物理力截然不同。海特勒和伦敦对H2分子的第一次简单计算[2]导致了量子理论对化学最重要的概念贡献：将特殊的“化学力”还原为电子和原子核之间的库仑相互作用，受量子力学定律的支配。理论化学的重点立即转移到解决薛定谔方程的分子系统。
One of the central themes in chemistry is the study of structure–property relation-ships. In its early days quantum chemistry was mostly concerned, preoccupied one could say, with questions relating to the nature of the chemical bond. 1 Before the arrival of quantum theory, chemists believed in special “chemical forces” that had short range, directional properties, and exhibited saturation—all three characteristics so different from well-known forces of physics.The first simple calculations of Heitler and London2 on the H2 molecule resulted in the most important conceptual contribution of quantum theory to chemistry: reduction of the special “chemical forces” to Coulomb interactions between electrons and atomic nuclei governed by the laws of quantum mechanics. The emphasis in theoretical chemistry shifted immediately to solving the Schrödinger equation for molecular systems.