First-Principles Investigation of the Early 3d Transition Metal Diatomic Chlorides and Their Ions, ScCl~(0,±), TiCl~(0,±), VCl~(0,±), and CrCl~(0,±)

Stavros Kardahakis; Aristides Mavridis

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First-Principles Investigation of the Early 3d Transition Metal Diatomic Chlorides and Their Ions, ScCl~(0,±), TiCl~(0,±), VCl~(0,±), and CrCl~(0,±)

机译：早期3d过渡金属双原子氯化物及其离子ScCl〜（0，±），TiCl〜（0，±），VCl〜（0，±）和CrCl〜（0，±）的第一性原理研究

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The titled molecular species have been studied by ab initio multireference and coupled-cluster methods in conjunction with large correlation consistent basis sets. A total of 71 MCI, 13 MCl~+, and 9 MCl~- states, M = Sc, Ti, V, Cr, have been examined. We report total energies, dissocation energies, spectroscopic parameters, and full potential energy curves. Most of our results are presented for the first time in the literature, whereas the general agreement with available experimental data can be considered as quite good.

机译：标题分子种类已通过从头算多参考和耦合聚类方法与大的相关性一致的基础集一起进行了研究。总共检查了71个MCI，13个MCl〜+和9个MCl〜-状态，M = Sc，Ti，V，Cr。我们报告总能量，分散能，光谱参数和完整的势能曲线。我们的大多数结果是首次在文献中提出，而与现有实验数据的总体一致性可以认为是相当不错的。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2009年第24期|共23页
作者
Stavros Kardahakis; Aristides Mavridis;
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正文语种 eng
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molecular; correlation; multireference;

机译：分子;相关性;多参考;

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1. First-Principles Investigation of the Early 3d Transition Metal Diatomic Chlorides and Their Ions, ScCl~(0,±), TiCl~(0,±), VCl~(0,±), and CrCl~(0,±) [J] . Stavros Kardahakis, Aristides Mavridis The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2009,第24期

机译：早期3d过渡金属双原子氯化物及其离子ScCl〜（0，±），TiCl〜（0，±），VCl〜（0，±）和CrCl〜（0，±）的第一性原理研究
2. A first-principles investigation of spintronics of nitrophosphorene doped with 3d transition metals [J] . Shi Lawrence, Luo Xuan Journal of Applied Physics . 2019,第23期

机译：掺杂3d过渡金属的硝基磷光体自旋电子学的第一性原理研究
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4. Electronic spectroscopy and electronic structure of the smallest metal clusters: the diatomic 3D transition metal aluminides [C] . Jane M. Behm, Univ. of Utah, Salt Lake City, Laser Techniques for State-Selected and State-to-State Chemistry II . 1994

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5. First-principles study of chemisorbed light gases on transition metal and transition metal oxide surfaces: Structure, dynamics and reaction [D] . Hong, Sampyo 2005

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6. Evidencing the existence of exciting half-metallicity in two-dimensional TiCl3 and VCl3 sheets [O] . Yungang Zhou, Haifeng Lu, Xiaotao Zu, -1

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7. First-principles investigation of magnetism and electronic structures of substitutional $3d$ transition-metal impurities in bcc Fe [O] . Rahman, Gul, Kim, In Gee, Bhadeshia, H. K. D. H., 2010

机译：磁性和电子结构的第一性原理研究 bcc Fe中的替代$ 3d $过渡金属杂质
8. Preparation of Rapidly Solidified Ti-6-4 Alloy Powders from TiCl4, AlCl sub 3, VCl sub 4 and Na [R] . DeKock, C. W. 1986

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First-Principles Investigation of the Early 3d Transition Metal Diatomic Chlorides and Their Ions, ScCl~(0,±), TiCl~(0,±), VCl~(0,±), and CrCl~(0,±)

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