EXCHANGE INTERACTION BETWEEN TWO O2 MOLECULES USING THE ASYMPTOTIC METHOD
EXCHANGE INTERACTION BETWEEN TWO O2 MOLECULES USING THE ASYMPTOTIC METHOD
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使用渐近法计算两个 O2 分子之间的交换相互作用
DOI：
10.1063/1.468150
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发表时间：
1994
影响因子：
4.4
通讯作者：
O. Bouty
中科院分区：
文献类型：
--
作者：
B. Bussery;S. Umanskii;M. Aubert;O. Bouty
两个O2（3Σ−g）分子之间的相互作用产生了三个自旋量子数S= 0,1和2的二聚体态。自旋态之间的分裂可以用海森堡哈密顿量精确地表示。利用渐近方法，给出了交换耦合参数J的解析表达式。这样的表达式，易于处理，提供了一个直接的理解与O2-O2分子间分离，R， J的行为。在本文中，我们已经评估了交换耦合参数在广泛的方向上的单体的各种固定值R，在（1/R）中的多项式乘以指数部分，指数为3.6 a−1给出了各种特定几何的解析表达式。结果与实验数据和以往的从头计算结果进行了比较。在选择的方向和距离范围内，与从头计算的结果有相当好的定性一致性。
The interaction between two O2(3Σ−g) molecules gives rise to three dimer states with spin quantum number S=0, 1, and 2. The splitting between the spin states is accurately represented by the Heisenberg Hamiltonian. Using the asymptotic method, an analytical expression for the exchange coupling parameter J is proposed. Such an expression, easily handable, furnishes a straightforward understanding of the behavior of J with the O2–O2 intermolecular separation, R. In the present paper, we have evaluated the exchange coupling parameter in a wide range of orientations of the monomers for various fixed values of R. Analytical expressions of J are given for various specific geometries in terms of a polynomial in (1/R) multiplied by an exponential part with an exponent of 3.6 A−1. Results are compared with experimental data and previous ab initio computations. A rather good qualitative agreement is found with ab initio calculations in the selected range of orientations and distances.