Hund's coupling case (c) in diatomic molecules. I. Theory
Hund's coupling case (c) in diatomic molecules. I. Theory
复制标题
双原子分子中的洪德耦合情况 (c)。
DOI：
10.1088/0022-3700/6/8/025
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发表时间：
1973
期刊：
影响因子：
--
通讯作者：
L. Veseth
中科院分区：
文献类型：
--
作者：
L. Veseth
本文导出了双原子分子Hund（c）电子态的转动能和精细结构的一般公式。计算是基于微扰方法，其中总的电子哈密顿量（包括相对论效应）被视为未微扰哈密顿量。“小”科里奥利项-2BJJa（导致情况转换）则表示唯一感兴趣的微扰算子。这使得计算迅速收敛，结果得到紧凑的高精度中间情况（c）-情况（e）能量公式。此外，它是如何标准的情况下（a）-情况下（B）公式出现的一般中间情况下（c）-情况下（e）的表达式的特殊情况。本处理限于以下mod Ω mod的值：mod Ω mod =1/2，3/2，0，1和2，它们被认为代表了在实践中可观察到的状态。
General formulae are derived for the rotational energy and fine structure of Hund's case (c) electronic states in diatomic molecules. The calculation is based on a perturbation approach in which the total electron Hamiltonian (including relativistic effects) is taken as the unperturbed Hamiltonian. The'small' Coriolis term -2BJJa (which lead to a case transition) then represents the only perturbation operator of interest. This enables the calculation of converge rapidly, with the consequent result that one obtains compact intermediate case (c)-case (e) energy formulae of high accuracy. Furthermore it is shown how the standard case (a)-case (b) formulae emerge as special cases of the general intermediate case (c)-case (e) expressions. The present treatment is confined to the following values of mod Omega mod : mod Omega mod =1/2, 3/2, 0, 1 and 2, which are believed to represent the states observable in practice.