• Journal of the Korean Chemical Society
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• v.20 no.5
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• pp.364-373
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• 1976

A magnetic nucleus located on an internal rotor in a polyatomic molecule can interact with the magnetic fields arising from internal rotation as well as end-over-end molecular rotation. In this paper the spin-rotation coupling Hamiltonian for a nuclear spin on a symmetrical internal rotor in a polyatomic molecule is derived. The derived spin-rotation Hamiltonian turns out to be composed of the two parts: the spin-over-all-rotation interaction and the spin-internal-rotation interaction. The relation between the spin-rotation coupling tensor and the magnetic shielding effect is also investigated.

• 한국초전도학회:학술대회논문집
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• 2009.07a
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• pp.12-12
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• 2009

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.723-727
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• 2003

Recently the ab initio effective valence shell Hamiltonian method $H^v$ has been extended to treat spin-orbit coupling in atoms or molecules. The quasidegenerate many-body perturbation theory based $H^v$ method has an advantage of determining the spin-orbit coupling energies of all valence states for both the neutral species and its ions with a similar accuracy from a single computation of the effective spin-orbit coupling operator. The new spin-orbit $H^v$ method is applied to calculating the fine structure splittings of the valence states of SiH, $SiH^+$, and $SiH^{2+}$ not only to assess the accuracy of the method but also to investigate the spin-orbit interaction of highly excited states of SiH species. The computed spin-orbit splittings for ground states are in good agreement with experiment and the few available ab initio computations. The ordering of fine structure levels of the bound and quasi-bound spin-orbit coupled valence states of SiH and its ions, for which neither experiment nor theory is available, is predicted.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.864-880
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• 2003

A unified picture for magnetism, superconductivity, quantum optics and other properties of molecule-based materials has been presented on the basis of effective model Hamiltonians, where necessary parameter values have been determined by the first principle calculations of cluster models and/or band models. These properties of the matetials are qualitatively discussed on the basis of the spin and pseudo-spin Hamiltonian models, where several quantum operators are expressed by spin variables under the two level approximation. As an example, ab initio broken-symmetry DFT calculations are performed for cyclic magnetic ring constructed of 34 hydrogen atoms in order to obtain effective exchange integrals in the spin Hamiltonian model. The natural orbital analysis of the DFT solution was performed to obtain symmetry-adapted molecular orbitals and their occupation numbers. Several chemical indices such as information entropy and unpaired electron density were calculated on the basis of the occupation numbers to elucidate the spin and pair correlations, and bonding characteristic (kinetic correlation) of this mesoscopic magnetic ring. Both classical and quantum effects for spin alignments and singlet spin-pair formations are discussed on the basis of the true spin Hamiltonian model in detail. Quantum effects are also discussed in the case of superconductivity, atom optics and quantum optics based on the pseudo spin Hamiltonian models. The coherent and squeezed states of spins, atoms and quantum field are discussed to obtain a unified picture for correlation, coherence and decoherence in future materials. Implications of theoretical results are examined in relation to recent experiments on molecule-based materials and molecular design of future molecular soft materials in the intersection area between molecular and biomolecular materials.

• Journal of the Korean Physical Society
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• v.73 no.10
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• pp.1550-1554
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• 2018

The spin cutoff parameters of $^{50-57}Cr$ isotopes have been calculated using a superconducting Hamiltonian with the inclusion of the pairing effect. Their energy and temperature dependences have been studied through comparison with some well-known semi-empirical formulae. This study shows that the microscopic calculation results converge to the Fermi gas model prediction at higher energies. Also, an even-odd effect is evident in the spin cutoff parameters at low temperatures and disappears after the pairing phase transition.

• Journal of Magnetics
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• v.16 no.2
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• pp.108-113
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• 2011

The electron spin resonance lineshape (ESRLS) function for the electron spin resonance linewidth (ESRLW) of $Cr^{3+}$ (S = 3/2) in ferroelectric lithium niobate single crystals doped with 0.05 wt% of Cr, is obtained by using the projection operator technique (POT), developed by Argyres and Sigel. The ESRLS function is calculated to be axially symmetric about the c - axis and analyzed by using the spin Hamiltonian $H_{SP}={\mu}_B(B{\cdot}{^\leftrightarrow_{g}}{\cdot}S)+S{\cdot}{^\leftrightarrow_{D}}{\cdot}S$ with the parameters g = 1.972 and D = $0.395\;cm^{-1}$. In the ca plane, the linewidths show a strong angular dependence, whereas in the ab plane, they are independent of the angle. This result implies that the resonance center has an axial symmetry along the c - axis. Further, from the temperature dependence of the linewidths that is shown, it can be seen that the linewidths increase as the temperature increases, at a frequency of v = 9.27GHz. This result implies that the scattering effect increases with increasing temperature. Thus, the POT is considered to be more convenient to explain the scattering mechanism as in the case of other optical resonant systems.

• Nuclear Engineering and Technology
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• v.1 no.2
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• pp.103-106
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• 1969

A new representation for the Dirac equation, which may be appropriate to describe the interaction of the charged particle with the electric field, is derived by introducing a gauge-independent unitary transformation. It is shown that in this representation the effective Hamiltonian without potentials has a new feature in the non-relativistic limit.

• Journal of the Korean Vacuum Society
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• v.21 no.3
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• pp.171-177
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• 2012

The computer program (EPR-NMR program version 6.2) employed here sets up the spin Hamiltonian matrices and determines their eigenvalues using exact diagonalization. We study the electron spin resonance for $Mn^{2+}$ in ferroelectric $LiNbO_3$ single crystals. The self-energy is obtained using the projection operator method developed by Argyres and Sigel. The self-energy is calculated to be axially symmetric about the by the spin Hamiltonian. The line-widths decreased as the temperature increased; we assume that the hyperfine structure transition is a more dominant scattering than the other transitions. We conclude that the calculation process presented in this study is useful for quantum optical transitions.

• Journal of the Korean Magnetic Resonance Society
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• v.17 no.2
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• pp.92-97
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• 2013

We study the electron spin resonance line-width (ESRLW) of $Fe^{3+}$ in crystalline $LiNbO_3$ ; the ESRLW is obtained using the projection operator method (POM) developed by Argyres and Sigel. The ESRLW is calculated to be axially symmetric about the c-axis and is analyzed by the spin Hamiltonian with an isotopic g factor at a frequency of 9.5 GHz. The ESRLW increases exponentially as the temperature increases, and the ESRLW is almost constant in the high-temperature region (T>8000 K). This kind of temperature dependence of the ESRLW indicates a motional narrowing of the spectrum when $Fe^{3+}$ ions substitute the $Nb^{5+}$ ions in an off-center position. It is clear from this feature that there are two different regions in the graph of the temperature dependence of the ESRLW.

• Journal of the Korean Magnetic Resonance Society
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• v.12 no.2
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• pp.103-110
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• 2008

Spin Hamiltonian for the paramagnetic center with a three-fold symmetry and high spin ($S{\geq}2$) multiplicity should contain the fourth order zero-field splitting (ZFS) terms. Electron magnetic resonance transition lines of the center with S = 5/2 are expected to split in a pair when the magnetic field is applied off the principal axes of ZFS, while they are superimposed when the magnetic field is applied parallel to the principal axes of ZFS. In this study we report that the transition lines of $Mn^{2+}$ centers at the three-fold symmetric sites in $LiNbO_3$, chemically equivalent but physically different, split in two due to the nonzero fourth order ZFS term.