Spin-orbital effects

Electronic Hamiltonia for Atoms Without Spin-Orbit Effects... 

CCSD(T) calculations predict a relativistic increase in the dissociation energy of 78kJmol [155]. In comparison, electron correlation increases the dissociation energy by 134kJ mol . Spin-orbit effects increase the dissociation energy further by about 3kJmol [158]. Thus we predict a ArDe value of about SOkJmol. A comparison of calculated force constants reveals a similar picture, see Ref. [131]. 

Rusakov, A.A., Rykova, E., Scuseria, G.E. and Zaitsevskii, A. (2007) Importance of spin-orbit effects on the isomerism profile of AU3 An ah initio study. Journal of Chemical Physics, 127, 164322-1-164322-5. 

The spin-orbit interaction is also called spin-orbit effect or spin-orbit coupling, which is one cause of magnetocrystalline anisotropy. SOC, the intrinsic interaction between a particle spin and its motion, is responsible for various important phenomena, ranging from atomic fine structure to topological condensed matter physics. SOC plays a major role in many important condensed matter phenomena and applications, including spin and anomalous Hall effects, topological insulators, spintronics, spin quantum computation, and so on. 

Figure 1. The relation between central density and the mass of various degenerate star models. Chandrasekhar s curve is for white dwarfs with a mean molecular weight 2 of atomic mass units. Rudkjobing s curve is the same except for inclusion of the relativistic spin-orbit effects Rudkjobing (1952). The curve labeled Oppenheimer and Volkoff is for a set of neutron star models. The solid line marked Wheeler is a set of models computed with a generalized equation of state, from Cameron (1959).

Visible and near infrared excitation. Two channels. Strong spin-orbit effect. 

We then turn to the question of how to eliminate the spin-orbit interaction in four-component relativistic calculations. This allows the assessment of spin-orbit effects on molecular properties within the framework of a single theory. In a previous publication [13], we have shown how the spin-orbit interaction can be eliminated in four-component relativistic calculations of spectroscopic properties by deleting the quaternion imaginary parts of matrix representations of the quaternion modified Dirac equation. We show in this chapter how the application of the same procedure to second-order electric properties takes out spin-forbidden transitions in the spectrum of the mercury atom. Second-order magnetic properties require more care since the straightforward application of the above procedure will extinguish all spin interactions. After careful analysis on how to proceed we... 

CBS plus core-valence effects of (c) with the addition of spin-orbit effects from Ref (46) (2-electron SO-PP values) Ref (42-44),... 

Our recent DSW results for fluorines bound to Xe and Np cast doubt upon this assumption,(14-16) and the nitrogen results presented here also suggest that spin-orbit effects may be significant for first-row atoms bound to heavier elements. 

The spin-orbit effect contributes both to the deviation of the molecular -tensor from the spin-only value, and to the metal hyper-fine interaction. We can use experimental values of the former to estimate the latter ... 

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