三维和四维过渡金属的基态和激发态:对原子性质的计算洞察力。

IF 2.8 2区 化学 Q3 CHEMISTRY, PHYSICAL
Ebtisam M. Z. Telb, , , Nuno M. S. Almeida, , , Bradley K. Welch, , and , Angela K. Wilson*, 
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引用次数: 0

摘要

由于三维和四维过渡金属原子的高态密度、多自旋和窄能隙,很难实现对其基态和低洼激发态的有效预测和排序策略。本文采用超相关一致复合方法(s-ccCA)和几种多参考波函数方法结合相关一致基集研究了第一排和第二排过渡金属原子的能量流形。标量相对论效应也被纳入其中。分析了这些选择对这些能量预测的影响。多参考配置与戴维森校正(MRCI+Q)的相互作用,当外推到完整的基集限制时,对大多数过渡金属原子提供了很高的可靠性和准确性。在方法的比较中,s-ccCA的结果与实验偏差最小。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Ground and Excited States of 3d and 4d Transition Metals: Computational Insight into Atomic Properties

Effective strategies for the computational prediction and ordering of the ground and low-lying excited states of 3d and 4d transition metal atoms can be difficult to achieve due to their high density of states, multiple spins, and narrow energy gaps. In this work, the energy manifolds for first- and second-row transition metal atoms were investigated using the super-correlation consistent Composite Approach (s-ccCA) and several multireference wave function approaches in combination with the correlation consistent basis sets. Scalar relativistic effects were also incorporated. The impact of these choices on the prediction of these energies was analyzed. Multireference configuration interaction with the Davidson correction (MRCI+Q) offers great reliability and accuracy for most transition metal atoms when extrapolated to the complete basis set limit. In a comparison of methodologies, s-ccCA results in the lowest deviation from experiment.

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来源期刊
The Journal of Physical Chemistry A
The Journal of Physical Chemistry A 化学-物理:原子、分子和化学物理
CiteScore
5.20
自引率
10.30%
发文量
922
审稿时长
1.3 months
期刊介绍: The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
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