Biradical character in the ground state of [Mn@Si12]+: a DFT and CASPT2 study

被引：13

作者：

Arcisauskaite, Vaida ^{[1
]}

Fijan, Domagoj ^{[1
]}

Spivak, Mariano ^{[2
]}

de Graaf, Coen ^{[2
,3
]}

McGrady, John E. ^{[1
]}

机构：

[1] Univ Oxford, Dept Chem, South Parks Rd, Oxford OX1 3QZ, England

[2] Univ Rovira & Virgili, Dept Quim Fis & Inorgan, Marcelli Domingo S-N, E-43007 Tarragona, Spain

[3] ICREA, Passeig Lluis Co 23, Barcelona 08010, Spain

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2016年 / 18卷 / 34期

基金：

英国工程与自然科学研究理事会;

关键词：

DENSITY-FUNCTIONAL THEORY; 2ND-ORDER PERTURBATION-THEORY; SUPERSONIC MOLECULAR-BEAM; DOPED SILICON CLUSTER; GERMANIUM CLUSTERS; ZINTL IONS; ATOM; SPECTROSCOPY; EXCHANGE; SPECTRA;

D O I：

10.1039/c6cp03534e

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：24006 / 24014

页数：9

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