过渡金属化合物相对自旋态能量学的DFT计算

4区化学 Q3 Chemistry

Structure and Bonding Pub Date : 2004-01-01 DOI:10.1007/B97939

J. Harvey

引用次数: 194

摘要

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DFT computation of relative spin-state energetics of transition metal compounds

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来源期刊

Structure and Bonding 化学-无机化学与核化学

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期刊介绍： Structure and Bonding is a publication which uniquely bridges the journal and book format. Organized into topical volumes, the series publishes in depth and critical reviews on all topics concerning structure and bonding. With over 50 years of history, the series has developed from covering theoretical methods for simple molecules to more complex systems. Topics addressed in the series now include the design and engineering of molecular solids such as molecular machines, surfaces, two dimensional materials, metal clusters and supramolecular species based either on complementary hydrogen bonding networks or metal coordination centers in metal-organic framework materials (MOFs). Also of interest is the study of reaction coordinates of organometallic transformations and catalytic processes, and the electronic properties of metal ions involved in important biochemical enzymatic reactions.