Determination of the hyperfine coupling constant and zero‐field splitting in the ESR spectrum of Mn2+ in calcite
Determination of the hyperfine coupling constant and zero‐field splitting in the ESR spectrum of Mn2+ in calcite
复制标题
方解石中 Mn2+ 的 ESR 谱超精细耦合常数和零场分裂的测定
DOI：
10.1002/mrc.1709
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发表时间：
2006
影响因子：
2
通讯作者：
G. Micera
中科院分区：
文献类型：
--
作者：
E. Garribba;G. Micera
测定了方解石中Mn 2+的ESR谱中的超精细耦合常数（A以能量为单位或A '以磁场为单位）和零场分裂（D以能量为单位或D'以磁场为单位）。非中心允许跃迁的扩展|3/2，m →| 5/2，m，|1/2，m →| 3/2，m，|−3/2，m →| −1/2，m，|−5/2，m →|-3/2，m进行了分析，并对实验跃迁进行了归属。特别相关的是两种类型的共振，肩或发散之间的差异，以及它们的起源（M，m）。分析解释了存在一个薄弱的肩膀之间的每一个中央双峰|−1/2，m →| 1/2，m。基于对允许跃迁和禁戒跃迁的分析，提供了计算超精细耦合常数的六种独立方法和计算零场分裂的五种方法。超精细耦合常数的范围为−93.9至−94.6 G，零场分裂的范围为−79.5至−80.5 G。对这11种方法的优缺点进行了评价：A′的最佳值为-94.30 G，D′的最佳值为-79.95 G。版权所有© 2005年约翰威利父子有限公司。
The hyperfine coupling constant (A in units of energy or A′ in units of magnetic field) and zero‐field splitting (D in units of energy or D′ in units of magnetic field) in the ESR spectrum of Mn2+ in calcite were determined. The spreading of the non‐central allowed transitions |3/2, m〉 → |5/2, m〉, |1/2, m〉 → |3/2, m〉, |−3/2, m〉 → |−1/2, m〉 and |−5/2, m〉 → |−3/2, m〉 was analysed and the experimental transitions were attributed. Particular relevance was given to the difference between the two types of resonances, shoulder or divergence, and to their origin (M, m). The analysis explains the presence of a weak shoulder between each of the five central doublets |−1/2, m〉 → |1/2, m〉. Six independent methods for calculating the hyperfine coupling constant and five methods for calculating the zero‐field splitting, based on the analysis of the allowed and forbidden transitions, were provided. The values of the hyperfine coupling constant range from −93.9 to −94.6 G and those of the zero‐field splitting range from −79.5 to −80.5 G. A critical evaluation of the advantages and drawbacks of the 11 methods is included: the best value for A′ is −94.30 G and that for D′ is −79.95 G. Copyright © 2005 John Wiley & Sons, Ltd.