Biradical character in the ground state of [Mn@Si12]+: a DFT and CASPT2 study
Biradical character in the ground state of [Mn@Si12]+: a DFT and CASPT2 study
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DOI：
10.1039/c6cp03534e
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发表时间：
2016-09-14
影响因子：
3.3
通讯作者：
McGrady, John E.
中科院分区：
文献类型：
--
作者：
Arcisauskaite, Vaida;Fijan, Domagoj;McGrady, John E.
采用密度泛函理论和多构型从头计算（CASPT 2）方法研究了六方棱柱团簇[Mn@Si-12]（+）的势能面.与等电子Cr@Si-12不同，基态是一个双自由基，三重态和开壳层单重态的能量非常接近。结果进行了讨论的背景下，最近的实验研究，使用红外多光子解离光谱和X-射线MCD光谱。
Both density functional theory and multi-configurational ab initio (CASPT2) calculations are used to explore the potential energy surface of the hexagonal prismatic cluster [Mn@Si-12](+). Unlike isoelectronic Cr@Si-12, the ground state is a biradical, with triplet and open-shell singlet states lying very close in energy. The results are discussed in the context of recent experimental studies using infra-red multiple photon dissociation spectroscopy and X-ray MCD spectroscopy.