Ground and Low-Lying States of the Vanadium Boride Cation, VB~+: An ab Initio Investigation

Apostolos Kalemos; Aristides Mavridis

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Ground and Low-Lying States of the Vanadium Boride Cation, VB~+: An ab Initio Investigation

机译：硼化钒阳离子，VB〜+的基态和低弛豫态：从头算研究

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We have examined the vanadium boride system, VB~+, by ab initio MRCI (CASSCF + 1 + 2) methods. In addition to the ground X~6sum~+ state, 33 low-lying states have been studied spanning an energy range of less than 2.5 eV. With the exception of four states, all other states are bound with respect to the ground-state products. We report full potential energy curves, total energies, dissociation energies, bond lengths, and harmonic frequencies. Furthermore, we discuss extensively the bonding mechanisms of different states by the aid of valence bond pictures.

机译：我们已经通过从头开始的MRCI（CASSCF + 1 + 2）方法检查了硼化钒系统VB〜+。除基态X〜6sum〜+外，还研究了33个低洼状态，其能量范围小于2.5 eV。除四个州外，其他所有州均受基州产品的约束。我们报告了完整的势能曲线，总能量，离解能，键长和谐波频率。此外，我们借助价键图片广泛讨论了不同状态的键合机理。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1999年第17期|共10页
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Apostolos Kalemos; Aristides Mavridis;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Ground and Low-Lying States of the Vanadium Boride Cation, VB~+: An ab Initio Investigation [J] . Apostolos Kalemos, Aristides Mavridis The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第17期

机译：硼化钒阳离子，VB〜+的基态和低弛豫态：从头算研究
2. Ab initio VB Studies of the Ground and Low-lying Excited States of BeH and BH [J] . LIAO Xin-Li, MO Yi-Rong, WU Wei, Chinese Journal of Chemistry . 2003,第8期

机译：从头开始的VB研究BeH和BH的基态和低激发态
3. Ab initio VB Studies of the Ground and Low-lying Excited States of BeH and BH [J] . 廖新丽, 莫亦荣, 吴玮, 中国化学：英文版 . 2003,第008期

机译：从头开始的VB研究BeH和BH的基态和低激发态
4. Anions vs. Cations of Pt_(13)H_(24) Cluster Models: Ab Initio Molecular Dynamics Investigation of Electronic Properties and Photocatalytic Activity [C] . Qingguo Meng, Hugo Yao, Dmitri Kilin Symposium on nanotechnology for a sustainable energy economy . 2013

机译：阴离子与PT_（13）H_（24）的群体模型：AB Initio分子动力学调查电子性质和光催化活动
5. An ab initio study on the protonation of simple aliphatic oximes in their ground and low-lying valence excited states [D] . Marcoccia, John Frank 1993

机译：从头开始研究简单脂族肟在其基态和低价价激发态下的质子化
6. An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation [O] . Tonatiuh Rangel, Samia M. Hamed, Fabien Bruneval, -1

机译：使用从头算起的Bethe-Salpeter方程方法和Tamm-Dancoff近似评估有机分子的低层激发能和三重态不稳定性
7. An ab initio study on the ground and low-lying doublet electronic states of SbO₂ [O] . Lee, EPF, Dyke, JM, Chau, FT, 2006

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Ground and Low-Lying States of the Vanadium Boride Cation, VB~+: An ab Initio Investigation

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