Effect of Repulsive Electronic States on the Parameters of the Fine Structure of the Ground Electronic State of an OH Radical

被引：1

作者：

Kozlov, S. V. ^{[1
]}

Pazyuk, E. A. ^{[1
]}

Stolyarov, A. V. ^{[1
]}

机构：

[1] Moscow MV Lomonosov State Univ, Fac Chem, Moscow 119991, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2024年 / 98卷 / 05期

基金：

俄罗斯科学基金会;

关键词：

quantum-chemical modeling; spin-orbit coupling; electron-rotation coupling; excited electronic states; repulsive electronic states; OH radical; SPIN-ORBIT; X-2-PI; LINES;

D O I：

10.1134/S0036024424050169

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Calculations of the contribution from excited electronic states to parameters of the fine structure of the ground electronic state of an OH radical are made in the framework of perturbation theory (Van Vleck contact transformations). The potential energy functions of the electronic states and required matrix elements of spin-orbit and electron-rotation coupling are found from first principles. It is shown that repulsive (unbound) excited electronic states play a crucial role in the dependence of parameters of the fine structure of the ground state on the magnitude of the vibrational excitation.

引用

页码：897 / 903

页数：7

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