Low-energy excited states of divanadium: a matrix isolation and MRCI study.
Low-energy excited states of divanadium: a matrix isolation and MRCI study.
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DOI：
10.1039/c6cp00835f
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发表时间：
2016-05
期刊：
影响因子：
--
通讯作者：
O. Hübner;Hans‐Jörg Himmel
中科院分区：
文献类型：
--
作者：
O. Hübner;Hans‐Jörg Himmel
利用Ne矩阵隔离实验和量子化学计算（基于完全主动空间自一致轨道的多参考组态相互作用）研究了钒二聚体（V2）的基态和激发态。在近红外吸收光谱中，观测到一个具有大量成员的新电子项的两个振动级数，其起源为1.08 eV，基本振动量子为475 cm（-1）。在计算的帮助下，它被分配到一个(3)Πu电子项。计算得到了大量单重态、三重态和五重态电子项的势能曲线。
The ground and excited electronic states of the vanadium dimer (V2) have been studied using Ne matrix isolation experiments and quantum chemical calculations (multireference configuration interaction based on complete active space self-consistent orbitals). In the near infrared absorption spectrum, two vibrational progressions of a new electronic term with a large number of members have been observed with the origin at 1.08 eV and a fundamental vibrational quantum of 475 cm(-1). With the aid of calculations, it has been assigned to a (3)Πu electronic term. The calculations yield potential energy curves for a large number of singlet, triplet, and quintet electronic terms.