6-31G* basis set for atoms K through Zn
6-31G* basis set for atoms K through Zn
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DOI：
10.1063/1.476673
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发表时间：
1998-07-22
影响因子：
4.4
通讯作者：
Windus, TL
中科院分区：
文献类型：
--
作者：
Rassolov, VA;Pople, JA;Windus, TL
对于第三行元素K到Zn，开发了基于高斯基元收缩的中等基集。基函数推广了Ar以下原子通常使用的6-31G和6-31G*集合。对于IS、2S、2P、3S和3P轨道，他们使用了6个基元高斯；对于价轨道，他们使用了由3个基元和1个基元组成的裂解价对，对于K和Ca原子是4S和5P，对于Sc到Zn原子是4S、4P和3D。通过将单组高斯偏振函数添加到6-31G组来形成6-31G*组。它们是K原子和Ca原子的笛卡尔d函数，以及Sc到Zn原子的笛卡尔f函数。与实验数据的比较表明，具有代表性的气相金属络合物的键长和键角与实验数据吻合较好。(C)1998年美国物理研究所。
Medium basis sets based upon contractions of Gaussian primitives are developed for the third-row elements K through Zn. The basis functions generalize the 6-31G and 6-31G* sets commonly used for atoms up to Ar. They use six primitive Gaussians for Is, 2s, 2p, 3s, and 3p orbitals, and a split-valence pair of three and one primitives for valence orbitals, which are 4s and 5p for atoms K and Ca, and 4s, 4p, and 3d for atoms Sc through Zn. A 6-31G* set is formed by adding a single set of Gaussian polarization functions to the 6-31G set. They are Cartesian d-functions for atoms K and Ca, and Cartesian f-functions for atoms Sc through Zn. Comparison with experimental data shows relatively good agreement with bond lengths and angles for representative vapor-phase metal complexes. (C) 1998 American Institute of Physics.