SPIN CONVERSION PROCESSES IN SOLUTIONS
SPIN CONVERSION PROCESSES IN SOLUTIONS
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DOI：
10.1021/ja00529a009
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发表时间：
1980-01-01
影响因子：
15
通讯作者：
JORTNER, J
中科院分区：
文献类型：
--
作者：
BUHKS, E;NAVON, G;JORTNER, J
用无辐射非绝热多声子过程描述了某些过渡金属配合物中的高自旋到低自旋的交叉过程，该过程发生在两个不同的零级自旋态之间，其核组态不同.速率常数以单独的电子和核贡献表示。电子自旋轨道耦合项的评估报告，而核振动重叠因子估计从spectroscopicand结构数据。在不引入任何可调参数的情况下，计算了某些Fe（II）和Fe（III）配合物的自旋交叉速率常数，并与已有的实验数据在数量级上一致.
High-spin to low-spin crossover processes in some transition-metal complexes are described in terms of a radiation-less nonadiabatic multiphonon process, occurring between two distinct zero-orderspin states, which are characterized by dif-ferent nuclear configurations. The rate constant was expressed in terms of separate electronic and nuclear contributions. An evaluation of the electronic spin-orbit coupling terms is reported, while the nuclear vibrational overlap factors were estimated from spectroscopicand structural data. The calculated rate constants for spin crossover in some Fe (II) and Fe (III) complexes are calculated without introducing any adjustable parameters and are in order-of-magnitude agreement with the available ex-perimental data.