RELATIVISTIC JAHN-TELLER EFFECT IN TRIPLET ELECTRONIC STATES OF TETRAHEDRAL MOLECULES,Chemical Physics Letters

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RELATIVISTIC JAHN-TELLER EFFECT IN TRIPLET ELECTRONIC STATES OF TETRAHEDRAL MOLECULES
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2018-07-06 , DOI: 10.1016/j.cplett.2018.07.010
V.I. Osherov , M.V. Osherov , L.V. Poluyanov

We consider the relativistic multi-mode $^{3} E \times (t_{2} + e)$ $<math><mrow is="true"><msup is="true"><mrow is="true"></mrow><mrow is="true"><mn is="true">3</mn></mrow></msup><mi is="true">E</mi><mo is="true">×</mo><mo stretchy="false" is="true">(</mo><msub is="true"><mrow is="true"><mi is="true">t</mi></mrow><mrow is="true"><mn is="true">2</mn></mrow></msub><mo is="true">+</mo><mi is="true">e</mi><mo stretchy="false" is="true">)</mo></mrow></math>$ Jahn-Teller effect for tetrahedral atomic complexes in a triplet electronic state. Our analysis is based on the symmetry properties of the electronic Hamiltonian and includes spin-orbit coupling terms. The Taylor series expansion of the electronic Hamiltonian in terms of normal modes is restricted to second order in the electrostatic contributions and to first order in the spin-orbit contributions. The main result of this work is a $6 \times 6$ $<math><mrow is="true"><mn is="true">6</mn><mo is="true">×</mo><mn is="true">6</mn></mrow></math>$ vibronic matrix which depends on the $t_{2}$ $<math><mrow is="true"><msub is="true"><mrow is="true"><mi is="true">t</mi></mrow><mrow is="true"><mn is="true">2</mn></mrow></msub></mrow></math>$ and $e$ $<math><mrow is="true"><mi is="true">e</mi></mrow></math>$ vibrational normal modes and is specified by six electrostatic and three spin-orbit coupling constants.

中文翻译：

四面体分子的三重态电子态的相对论哈恩-泰勒效应

我们考虑相对论的多模式 $^{3} E \times （ Ť_{2个} + Ë ）$ $<math><mrow is="true"><msup is="true"><mrow is="true"></mrow><mrow is="true"><mn is="true">3</mn></mrow></msup><mi is="true">E</mi><mo is="true">×</mo><mo stretchy="false" is="true">(</mo><msub is="true"><mrow is="true"><mi is="true">t</mi></mrow><mrow is="true"><mn is="true">2</mn></mrow></msub><mo is="true">+</mo><mi is="true">e</mi><mo stretchy="false" is="true">)</mo></mrow></math>$ 三重电子态的四面体原子配合物的Jahn-Teller效应。我们的分析基于电子哈密顿量的对称性质，并包括自旋轨道耦合项。电子哈密顿量在正常模态下的泰勒级数展开在静电贡献中被限制为二阶，在自旋轨道贡献中被限制为一阶。这项工作的主要结果是 $6 \times 6$ $<math><mrow is="true"><mn is="true">6</mn><mo is="true">×</mo><mn is="true">6</mn></mrow></math>$ 振动矩阵取决于 $Ť_{2个}$ $<math><mrow is="true"><msub is="true"><mrow is="true"><mi is="true">t</mi></mrow><mrow is="true"><mn is="true">2</mn></mrow></msub></mrow></math>$ 和 $Ë$ $<math><mrow is="true"><mi is="true">e</mi></mrow></math>$ 振动正常模式，由六个静电和三个自旋轨道耦合常数指定。

更新日期：2018-07-08

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