Accurate and feasible computations of structural and magnetic properties of large free radicals: The PBE0/N07D model

被引：101

作者：

Barone, Vincenzo ^{[1
]}

Cimino, Paola ^{[2
]}

机构：

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

[2] Univ Salerno, Dipto Sci Farmaceut, I-84084 Fisciano, SA, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 454卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2008.01.080

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 DFT calculations for free radicals containing atoms of the second and third row show that the PBE0/N07D computational model provides remarkably accurate magnetic properties at reasonable computational costs. The key of this success is the optimization of core-valence s functions for hyper. ne coupling constants, while retaining ( and even improving) the good performances of the parent 6-31+G(d, p) basis set for valence properties through re-optimization of polarization and diffuse p functions. (c) 2008 Elsevier B. V. All rights reserved.

引用

页码：139 / 143

页数：5

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