AB INITIO CALCULATION OF SPIN–ORBIT EFFECTS IN MOLECULES INCLUDING ELECTRON CORRELATION
1995; Linguagem: Inglês
10.1142/9789812832108_0004
ISSN1793-0766
AutoresB.A. Hess, Christel M. Marian, Sigrid D. Peyerimhoff,
Tópico(s)Electron Spin Resonance Studies
ResumoAdvanced Series in Physical ChemistryModern Electronic Structure Theory, pp. 152-278 (1995) No AccessAB INITIO CALCULATION OF SPIN–ORBIT EFFECTS IN MOLECULES INCLUDING ELECTRON CORRELATIONB. A. Heß, C. M. Marian, and S. D. PeyerimhoffB. A. HeßUniversität Bonn, Wegelerstraße 12, D-5300 Bonn 1, Germany, C. M. MarianUniversität Bonn, Wegelerstraße 12, D-5300 Bonn 1, Germany, and S. D. PeyerimhoffUniversität Bonn, Wegelerstraße 12, D-5300 Bonn 1, Germanyhttps://doi.org/10.1142/9789812832108_0004Cited by:66 PreviousNext AboutSectionsPDF/EPUB ToolsAdd to favoritesDownload CitationsTrack CitationsRecommend to Library ShareShare onFacebookTwitterLinked InRedditEmail Abstract: The following sections are included: Introduction General Theory Spin Spin–Orbit Coupling Derivation of the Microscopic Hamiltonian Relativistic Kinematics Application of the Spin–Orbit Hamiltonian and Comparison with Experiment Evaluation of Matrix Elements Zero-Field Splittings First-Order Zero-Field Splitting Second-Order Spin–Orbit Coupling Spin-Forbidden Transitions and Inter-System Crossings Spin-Forbidden Radiative Transitions Theory Transition Between the States of π2 Configuration 3Σ−, 1Δ, 1Σ+ More Spin-Forbidden Transitions Interaction of Two Born–Oppenheimer States Radiationless Transitions Competing Mechanisms for Predissociation Beyond the Born–Oppenheimer Approximation Near-Degenerate Electronic States Radiative Spin-Forbidden Transitions in the Presence of an Inter-System Crossing The OH+ Ion Magnesium Monoxide Recoupling in the Dissociation Limit Predissociation Linewidths in the 2Π1/2 States of HeNe+ and HeAr+ Coupling of Spin and Orbital angular Momenta to Rotational Degrees of Freedom Kramers-Type Splitting in Diatomic Molecules Thoery Applications Spin–Orbit and Renner–Teller Coupling Spectroscopy of Transition Metal Compounds Technical Aspects Excitation Energies Spin–Orbit Matrix Elements Transition Metal Atoms Diatomic Transition Metal Compounds Applications Transition Metal Hydrides Copper Hydride and Nickel Hydride Transitional Model Oxides Summary and Future Perspectives References FiguresReferencesRelatedDetailsCited By 66Theoretical Investigation of the Effect of Alkylation and Bromination on Intersystem Crossing in BODIPY-Based PhotosensitizersMirza Wasif Baig, Marek Pederzoli, Mojmír Kývala, Lukasz Cwiklik and Jiří Pittner18 October 2021 | The Journal of Physical Chemistry B, Vol. 125, No. 42Theoretical spectroscopy in the early days of digital computing – an homage to Sigrid D. 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