Development and validation of the B3LYP/N07D computational model for structural parameter and magnetic tensors of large free radicals
Development and validation of the B3LYP/N07D computational model for structural parameter and magnetic tensors of large free radicals
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DOI：
10.1021/ct800034c
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发表时间：
2008-05-01
影响因子：
5.5
通讯作者：
Stendardo, Emiliano
中科院分区：
文献类型：
--
作者：
Barone, Vincenzo;Cimino, Paola;Stendardo, Emiliano
大量的自由基包含原子的第二和第三行的广泛计算表明，B3 LYP/NO 7 D计算模型提供了非常准确的结构参数和磁张量在合理的计算成本。这一成功的关键是优化了超精细耦合常数的核价s函数，同时通过重新优化极化和扩散p函数保留（甚至改善）了母体6-31+G（d，p）基组的价性质的良好性能。
Extensive calculations on a large set of free radicals containing atoms of the second and third row show that the B3LYP/NO7D computational model provides remarkably accurate structural parameters and magnetic tensors at reasonable computational costs. The key of this success is the optimization of core-valence s functions for hyperfine coupling constants, while retaining (and even improving) the good performances of the parent 6-31+G(d,p) basis set for valence properties through reoptimization of polarization and diffuse p functions.