Geometrical and electronic structure of the molybdenum and tungsten halides MX₃ and MX₄ (M = Mo, W; X = F, Cl): Jahn-Teller effect and spin-orbit coupling

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• 作者：Valery V. Sliznev ; ^{sliznev@mail.ru} ; Natalya V. Belova
• 关键词：Halide complexes ; Ab initio calculation ; Electronic states ; Geometrical structure ; Jahn-Teller effect ; Spin-orbit coupling
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：15 March 2017
• 年：2017
• 卷：1132
• 期：Complete
• 页码：73-87
• 全文大小：2457 K
• 卷排序：1132

文摘

The ground and low-lying electronic states of MX3 and MX4 (M=Mo, W; X=F, Cl) molecules were systematically studied. The influence of spin-orbit coupling on the molecular parameters has been analyzed. The WCl3 complex reveals strong interaction of the spin-orbit states with different multiplicity. The strong Jahn-Teller effect has been discovered in the first excited 1E electronic state of the MX4 (Td) complexes.