• Bulletin of the Korean Chemical Society
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• v.22 no.12
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• pp.1333-1336
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• 2001

A theoretical analysis is presented for the multichannel type resonance at energies above the dissociation threshold to O(1D) in the photodissociation of OH. Dissociations to both oxygenic terms O(3P) and O(1D) are treated. Total cross sections for producing these oxygen terms display asymmetric resonance due to the quantum interference resulting from complicated interplay of electronic states correlating to these two oxygenic terms. The branching ratios of O(3Pj, j = 0, 1, 2), and the vector properties of O(3Pj, j =0,1,2) and O(1D) display extensive changes near the threshold resonance as the result of the interactions among the electronic states correlated with O(3P) and O(1D).

• Bulletin of the Korean Chemical Society
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• v.17 no.7
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• pp.616-621
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• 1996

The transfer of excitation energy from solvent to solute in polystyrene films doped with 2-(2'-hydroxyphenyl)benzothiazole (HBT) which undergoes intramolecular proton transfer in excited electronic state has been studied by employing steady state and time-resolved fluorescence measurements. The degree of Forster overlap between donor and acceptor molecule in this system is estimated to be moderate. Energy transfer efficiency increases with solute concentration at low concentration range and levels off at high concentration. It is observed that the excimer form of polystyrene is largely involved in energy transfer process. Photostability of HBT in polystyrene to UV light is also investigated to get insight into the long wavelength absorption band of HBT which was observed upon electron radiation.

• Bulletin of the Korean Chemical Society
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• v.15 no.8
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• pp.658-662
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• 1994

Ab initio and extended Huckel calculations have been applied to discuss the electronic structure, ring inversion barrier, and geometry of the $Cp_2TiS_3$ compound. The deformation of four membered ring in the planar geometry is originated from a second-order Jahn-Teller distortion due to the small energy gap between HOMO and LUMO on the basis of extended Huckel calculations. The puckered $C_s$ geometry is stabilized by the interaction of the $x^2-y^2$ metal orbital with the hybrid orbital in sulfur. Ab initio calculations have been carried out to explore the ring inversion process for the model $Cl_2TiS_3$ compound. We have optimized $C_s$ and $C_{2v}$ structures of the model compound at the RHF level. The energy barriers for the ring inversion are sensitive to the used basis set. With 4-31$G^*$ for the Cl and S ligands, the barriers are computed to be 8.41 kcal/mol at MP2 and 8.02 kcal/mol at MP4 level.

• Bulletin of the Korean Chemical Society
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• v.11 no.3
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• pp.191-194
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• 1990

High-Tc superconducting materials, $YBa_2Cu_3O_xF_y$ with $x{\leq}6.89\;and\;0.25{\leq}y{\leq}0.35$, were prepared and Studied by X-ray diffraction, magnetic susceptibility and resistivity measurement. Under given conditions, reproducible resistivities were obtained, which increased with increase in the amount of fluorine. The introduced fluorine atoms were found to be localized in pyramidal Cu-O units rather than in Cu-O chains. It is suggested that the localized fluorine atom increases the electronic lolcalization of the superconducting electrons.

• Bulletin of the Korean Chemical Society
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• v.14 no.2
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• pp.215-220
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• 1993

Experiment on isomorphous substitution of Al by Fe in sodalite framework was carried out using dry way method at 800-900$^{\circ}$C in nitrogen atmosphere. The substitution of Fe was possible up to 25 mole% with some deviation of symmetry in sodalite cage. The cubic unit cell parameter increased with increasing Fe content. It showed ionic semiconducting property, especially the highest conductivity and the lowest activation energy in 10 mole% Fe-substituted sodalite which could behave as a superionic conductor at above 400$^{\circ}$C. When more Fe was introduced into sodalite the electronic conductivity was improved at high temperature. But the relative electronic contribution was found to be lower compared with ionic contribution at high temperature. In infrared spectra some major absorption bands of sodalite shifted to lower wave numbers due to heavier Fe atoms substitution in Al lattice sites.

• Bulletin of the Korean Chemical Society
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• v.10 no.3
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• pp.298-302
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• 1989

The strengths of two-photon transitions from the ground state to excited vibronic states in benzene are calculated by using the CNDO/2-U wave functions. The role of vibronic coupling in two-photon absorption process is discussed. The $A_{1{\bar{g}}}-A_{2g}^+$ two-photon transitions, which are forbidden by the identity-forbidden selection rule in single frequency two-photon absorption, are too weak to be experimentally observed even when two photons of different energies are used. It is because the transitions are forbidden also by the pseudo-parity selection rule which are applicable for alternant hydrocarbons such as benzene. It is also shown that the vibronic coupling is not very effective in altering the pseudo-parity property of the electronic state. The strength of the vibronically induced two-photon absorption is strongly affected by the presence of an electronic state from which two-photon absorption can borrow the intensity. It is pointed out that the pseudo-parity selection rule may be violated in such cases.

• Bulletin of the Korean Chemical Society
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• v.16 no.4
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• pp.299-304
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• 1995

In order to find out the relationship between electronic structures of metal oxychlorides (MOCl) and their physicochemical properties, we have carried out the tight-binding band electronic structure calculations with Extended Huckel (EH) method for TiOCl, VOCl and FeOCl. The relative contribution of metal atom to DOS at Fermi level increases in the order of Ti, V and Fe, which is parallel to the reactivities of MOCl toward guest species. The M2+ ion plays a crucial role in the electric conductivity of MOCl and its intercalation compounds. Hopping conduction theory is applied to explain the increase of conductivity after intercalation.

• Bulletin of the Korean Chemical Society
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• v.16 no.2
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• pp.164-168
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• 1995

The band structure of nickel monoxide having a cation defect rock salt structure is calculated by means of the tight-binding extended Huckel method. The calculation is also made for the net charge, the DOS, the COOP, the electron density of the constituent atoms, and the O 1s binding energy shift when one of the adjacent nickel atoms is defected. It is found that the band gap near the Γ direction on the Brillouin zone is about 0.2 eV, and that all of the properties calculated including the electronic structure of the oxygen atom are more effectively affected by the surface defect than the inside one. The core O 1s binding energy shift is calculated by the use of valence potential method and the results are very satisfactory in comparison with the XPS experimental findings.

• Bulletin of the Korean Chemical Society
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• v.24 no.4
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• pp.426-430
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• 2003

A range of methine dyes has been synthesized by condensation of highly electronegative active methylene compound dicyanomethylenecyclopentane derived from cyclopentanone with the formyl group of substituted benzaldehydes. The electronic absorption spectroscopic properties of the dyes were investigated. In general, substituents on the aromatic aldehyde moiety have a significant effect on the visible absorption maxima of the dyes; increasing the solvent polarity also showed a pronounced effect on the absorption maxima.

• Bulletin of the Korean Chemical Society
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• v.27 no.10
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• pp.1708-1711
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• 2006