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一种半经验广义梯度近似交换关联泛函。

A semiempirical generalized gradient approximation exchange-correlation functional.

作者信息

Keal Thomas W, Tozer David J

机构信息

Department of Chemistry, University of Durham, South Road, Durham, DH1 3LE United Kingdom.

出版信息

J Chem Phys. 2004 Sep 22;121(12):5654-60. doi: 10.1063/1.1784777.

Abstract

We describe our attempts to improve upon the quality of the KT1 and KT2 generalized gradient approximation (GGA) exchange-correlation functionals [T. W. Keal and D. J. Tozer, J. Chem. Phys. 119, 3015 (2003)], through the introduction of additional gradient-corrected exchange and correlation terms. A GGA functional, denoted KT3, is presented, which maintains the high quality main-group nuclear magnetic resonance shielding constants obtained with KT1 and KT2; results are 2-3 times more accurate than conventional GGA and hybrid functionals. For the extensive range of systems considered in this study, KT3 also provides atomization energies, ionization potentials, electron affinities, proton affinities, bond angles, and electronic polarizabilities that are comparable to, or that surpass, those of the best present-day GGAs. Furthermore, it provides equilibrium molecular bond lengths and diatomic harmonic vibrational wave numbers that are as accurate as those from the best hybrid functionals. Further improvements are required in the description of classical chemical reaction barriers.

摘要

我们描述了通过引入额外的梯度校正交换和相关项来改进KT1和KT2广义梯度近似(GGA)交换相关泛函[T. W. Keal和D. J. Tozer,《化学物理杂志》119, 3015 (2003)]质量的尝试。提出了一种名为KT3的GGA泛函,它保持了用KT1和KT2获得的高质量主族核磁共振屏蔽常数;结果比传统GGA和杂化泛函精确2至3倍。对于本研究中考虑的广泛体系,KT3还提供了与当今最佳GGA相当或超过其水平的原子化能、电离势、电子亲和能、质子亲和能、键角和电子极化率。此外,它提供的平衡分子键长和双原子简谐振动波数与最佳杂化泛函的结果一样准确。在经典化学反应势垒的描述方面还需要进一步改进。

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