Perturbative Handling of the Renner–Teller Effect and Spin–Orbit Coupling in Δ Electronic States of Triatomic and Tetra-atomic Molecules

✍ Scribed by Miljenko Perić; Sigrid D. Peyerimhoff

• Publisher: Elsevier Science
• Year: 2002
• Tongue: English
• Weight: 133 KB
• Volume: 212
• Category: Article
• ISSN: 0022-2852
• DOI: 10.1006/jmsp.2002.8534

✦ Synopsis

Second-order perturbative formulae for handling the Renner-Teller effect combined with the spin-orbit coupling in 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 triatomic molecules are employed to compute the spectrum of the X 5 g state of FeH 2 . The parameters entering the model Hamiltonian are generated by means of ab initio calculations. C 2002 Elsevier Science (USA)

[1] H = aωq 2 + cωq 2 (e -2i φ + e 2i φ ) ± A.