Quantum Theory of Atoms in Molecules

Abstract The proposition of a modern atomic dimensionality should be laureate to the pioneering spirit of the theoretician in physics and chemistry, Richard Bader. By taking into account the electronic-density as a pure and physical variable, Bader has formulated a mathematical protocol for modeling the charge density fluxes on the molecular surfaces. To this end, he also assumed the atomic environment as being an open space suitable for exchange charge and momentum with the neighbors around it. The integration of the molecular surface is ruled by the virial theorem embodied by the contributions of the kinetic and potential energy densities, wherein, both of them are represented by the Laplacian field of the electronic density.

摘要 现代原子维度理论的提出，应归功于物理与化学领域理论家理查德·巴德（Richard Bader）的开创性工作。将电子密度作为纯粹的物理变量纳入考量后，巴德构建了用于模拟分子表面电荷密度通量的数学范式。为此，他还假定原子环境为一个开放空间，可与其周围近邻开展电荷与动量交换。分子表面积分运算受位力定理（virial theorem）支配，该定理体现在动能与势能密度的贡献之中，而二者均可通过电子密度的拉普拉斯场（Laplacian field）进行表征。