原子核轨道能量的物理诠释。
On the physical interpretation of the nuclear molecular orbital energy.
机构信息
Department of Chemistry, Universidad Nacional de Colombia, Ave. Cra. 30 #45-03, Bogotá, Colombia.
出版信息
J Chem Phys. 2017 Jun 7;146(21):214103. doi: 10.1063/1.4984098.
Abstract
Recently, several groups have extended and implemented molecular orbital (MO) schemes to simultaneously obtain wave functions for electrons and selected nuclei. Many of these schemes employ an extended Hartree-Fock approach as a first step to find approximate electron-nuclear wave functions and energies. Numerous studies conducted with these extended MO methodologies have explored various effects of quantum nuclei on physical and chemical properties. However, to the best of our knowledge no physical interpretation has been assigned to the nuclear molecular orbital energy (NMOE) resulting after solving extended Hartree-Fock equations. This study confirms that the NMOE is directly related to the molecular electrostatic potential at the position of the nucleus.
摘要
最近，有几个研究小组扩展并实施了分子轨道（MO）方案，以同时获得电子和选定核的波函数。这些方案中的许多方案都采用扩展 Hartree-Fock 方法作为第一步，以找到近似的电子-核波函数和能量。使用这些扩展 MO 方法进行了许多研究，探讨了量子核对物理和化学性质的各种影响。但是，据我们所知，对于求解扩展 Hartree-Fock 方程后得到的核分子轨道能量（NMOE），尚未给出物理解释。本研究证实，NMOE 与核位置处的分子静电势直接相关。
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