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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Insights into the Electronic Structure of Molecules from Generalized Valence Bond Theory
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Insights into the Electronic Structure of Molecules from Generalized Valence Bond Theory

机译：从广义价键理论看分子的电子结构

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In this article we describe the unique insights into the electronic structure of molecules provided by generalized valence bond (GVB) theory. We consider selected prototypical hydrocarbons as well as a number of hypervalent molecules and a set of first- and second-row valence isoelectronic species. The GVB wave function is obtained by variationally optimizing the orbitals and spin coupling in the valence bond wave function. The GVB wave function is a generalization of the Hartree-Fock (HF) wave function, lifting the double occupancy restriction on a subset of the HF orbitals as well as the associated orthogonality and spin coupling constraints. The GVB wave function includes a major fraction (if not all) of the nondynamical correlation energy of a molecule. Because of this, GVB theory properly describes bond formation and can answer one of the most compelling questions in chemistry: How are atoms changed by molecular formation? We show that GVB theory provides a unified description of the nature of the bonding in all of the above molecular species as well as contributing new insights into the well-known, but poorly understood, first-row anomaly.
机译：在本文中，我们描述了由广义价键（GVB）理论提供的分子电子结构的独特见解。我们考虑了选定的原型碳氢化合物以及许多高价分子以及一组第一和第二行价等电子物质。 GVB波函数是通过在价键波函数中对轨道进行变优化和自旋耦合而获得的。 GVB波函数是Hartree-Fock（HF）波函数的推广，它取消了HF轨道子集的双重占用限制以及相关的正交性和自旋耦合约束。 GVB波函数包括分子非动态相关能的主要部分（如果不是全部）。因此，GVB理论正确地描述了键的形成，并且可以回答化学领域最引人注目的问题之一：原子如何通过分子形成而改变？我们表明，GVB理论提供了上述所有分子种类中键合性质的统一描述，并且为众所周知但知之甚少的第一行异常提供了新的见解。

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