Perturbative handling of the Renner-Teller effect and spin-orbit coupling in Δ electronic states of triatomic and tetra-atomic molecules

被引：19

作者：

Peric, M

Peyerimhoff, SD

机构：

[1] Univ Bonn, Inst Phys & Theoret Chem, D-53115 Bonn, Germany

[2] Univ Belgrade, Fac Phys Chem, YU-11000 Belgrade, Yugoslavia

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 2002年 / 212卷 / 02期

关键词：

D O I：

10.1006/jmsp.2002.8534

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

Second-order perturbative formulae for handling the Renner-Teller effect combined with the spin-orbit coupling in Delta electronic states of triatomic and symmetric (ABBA-type) tetra-atomic molecules with linear equilibrium geometry are derived via two schemes for partition of the model Hamiltonian. The formulae for triatontic molecules are employed to compute the spectrum of the X-5 Delta(g) state of FeH2. The parameters entering the model Hamiltonian are generated by means of ab initio calculations. (C) 2002 Elsevier Science (USA).

引用

页码：153 / 161

页数：9

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