论文标题
将固有轨道概括为Kramers Paired Quaternion Spinors，Molecular碎片和价虚拟纺纱器
Generalization of intrinsic orbitals to Kramers-paired quaternion spinors, molecular fragments and valence virtual spinors
论文作者
论文摘要
分子轨道的定位发现其在化学键（和反键）的表示以及局部相关处理中的重要性。在本文中，我们概括了固有的原子和粘结轨道[G。 Knizia，J。Chem。理论计算。 2013，9，11，4834-4843]用于使用复合和四旋性纺纱器以及分子片段而不是原子片段的相对论应用。通过执行奇异值分解，我们显示了如何在此内在的最小基础上表达局部价虚拟轨道。我们展示了我们的复杂性系统系统的方法，从苯，丙烯酸酸和二茂铁分子等简单案例开始，然后证明使用分子碎片以及对含有较重元素的相对论效应（例如质处理，伊利德菌，伊idium和attatine）的相对论效应。上述方案被实施到与几个不同量子化学软件包相连的独立程序中。
Localization of molecular orbitals finds its importance in the representation of chemical bonding (and anti-bonding) and in the local correlation treatments beyond mean-field approximation. In this paper, we generalize the intrinsic atomic and bonding orbitals [G. Knizia, J. Chem. Theory Comput. 2013, 9, 11, 4834-4843] to relativistic applications using complex and quaternion spinors, as well as to molecular fragments instead of atomic fragments only. By performing a singular value decomposition, we show how localized valence virtual orbitals can be expressed in this intrinsic minimal basis. We demonstrate our method on systems of increasing complexity, starting from simple cases such as benzene, acrylic-acid and ferrocene molecules, and then demonstrating the use of molecular fragments and inclusion of relativistic effects for complexes containing heavy elements such as tellurium, iridium and astatine. The aforementioned scheme is implemented into a standalone program interfaced with several different quantum chemistry packages.
