Spin-orbit coupling curves

Figure 5, Low-eriergy vibronic spectrum in a electronic state of a linear triatomic molecule. The parameter c determines the magnitude of splitting of adiabatic bending potential curves, is the spin-orbit coupling constant, which is assumed to be positive. The zero on the...

Fig. 2. Temperature dependence of the HS fraction % according to the Ising model. The employed parameter values are = 150 K, Aj = Aj = 500 cm and X = — 100 em h Here, Aj and Aj are the orbital energy differences between the and levels and between the Bj and levels, respectively, X being the spin-orbit coupling constant. The model parameters A, Aj, and X determine the value of AG. The levels result from the HS iron(II) ground state in orthorhombic symmetry according to Bj -1- B2 + B. The figures on the curves specify the values of...

Figure 4. Schematic of the potential energy curves of the relevant electronic states The pump pulse prepares a coherent superposition of vibrational states in the electronic A 1 EJ state at the inner turning point. Around v = 13 this state is spin-orbit coupled with the dark b 3n state, causing perturbations. A two-photon probe process transfers the wavepacket motion into the ionization continuum via the (2) llg state [7].

Apart from the selection rules for the electronic coupling matrix element, spin-forbidden and spin-allowed nonradiative transitions are treated completely analogously. Nonradiative transitions caused by spin-orbit interaction are mostly calculated in the basis of pure spin Born-Oppenheimer states. With respect to spin-orbit coupling, this implies a diabatic behavior, meaning that curve crossings may occur in this approach. The nuclear Schrodinger equation is first solved separately for each electronic state, and the rovibronic states are spin-orbit coupled then in a second step. 

Resonantly enhanced two-photon dissociation of Na2 from a bound state of the. ground electronic state occurs [202] by initial excitation to an excited intermediate bound state Em,Jm, Mm). The latter is a superposition of states of the A1 1+ and b3Il electronic curves, a consequence of spin-orbit coupling. The continuum states reached in the two-photon excitation can have either a singlet or a triplet character, but, despite the multitude of electronic states involved in the computation reported J below, the predominant contributions to the products Na(3s) + Na(3p) and Na(3s) + Na(4s) are found to come from the 1 flg and 3 + electronic states, respectively. The resonant character of the two-photon excitation allows tire selection of a Single initial state from a thermal ensemble here results for vt = Ji — 0, where vt,./, denote the vibrational and rotational quantum numbers of the initial state, are stJjseussed. 

Bussery-Honvault B, Moszynski R (2006) Ab initio potential energy curves, transition dipole moments, and spin-orbit coupling matrix elements for the first twenty states of the calcium diatom. Mol Phys 104 2387-2402... 

Fig. 1. Ab initio potential energy curves for O, ()u, and 1 states of Tl2, with 3 g, 3IIU, and Ig curves (computed without spin-orbit coupling) for comparison.

B. I. Schnieder and J. S. Cohen, Ground and Excited States of Ne2 and Ne . I. Potential Curves With and Without Spin-Orbit Coupling and Ground and Excited States of Ne2 and NeJ. II. Spectroscopic Properties and Radiative Lifetimes. Submitted to Journal of Chem. Phys. 

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