Development and validation of the B3LYP/N07D computational model for structural parameter and magnetic tensors of large free radicals

被引：222

作者：

Barone, Vincenzo ^{[1
]}

Cimino, Paola ^{[1
]}

Stendardo, Emiliano ^{[1
]}

机构：

[1] Complesso Univ Monte S Angelo, Dipartimento Chim Paolo Corradini, LSDM & INSTM Village, I-80126 Naples, Italy

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2008年 / 4卷 / 05期

关键词：

D O I：

10.1021/ct800034c

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

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页码：751 / 764

页数：14

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