• Bulletin of the Korean Chemical Society
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• 제7권6호
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• pp.416-421
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• 1986

The solvent coordination effect on the excited state processes of Mg(II)- and Zn(II)-phthalocyanines has been described. The triplet state of these compounds decays with mixed first and second order kinetics or mainly second order kinetics depending on the solvents used. The first order component of the rate constants decrease along with the series, dimethylsulfoxide (5-coordinated), 1-chloronaphthalene (4-coordinated) and piperidine (6-coordinated), while the second order rate constant is dependent on the diffusion rate constant of the solvents. The excited state quenching by methylviologen or p-benzoquinone is discussed. And ion recombination rate constant is given.

• Bulletin of the Korean Chemical Society
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• 제16권6호
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• pp.484-489
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• 1995

The synthesis of new bismuth-barium containing members of layered cuprates with 2201 type structure was reported. By solution calorimetry the formation enthalpies for Bi2MLaCuO6.5 (M=Ba, Ba0.5Sr0.5, Sr) were obtained. Crucial influence of partial oxygen pressure and size of lanthanoid on stability of layered cuprates was shown. Electronic states of variable valence atoms were studied by voltammetry of solids.

• Bulletin of the Korean Chemical Society
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• 제22권5호
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• pp.499-502
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• 2001

Unexpectedly, the brightest row was known to represents the lowest lying Te atoms in the STM image of NbTe2. Projected density of states and crystal orbital overlap population show that the 5pz orbital of the lowest lying Te(2) atom doe s not interact with the 4d orbital of Nb strongly so that the 5pz band remains in the vicinity of the Fermi energy. Consequently the lowest lying Te(2) atoms contribute higher electron density near the Fermi energy which in turn exhibits brightest image in the STM experiments.

• Bulletin of the Korean Chemical Society
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• 제16권11호
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• pp.1113-1118
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• 1995

The Schlo'gl model with the first order transition for a photochemical reaction is considered to study the dynamic behaviors in the neighborhood of the Gaussian white noise by obtaining the explicit results of the time-dependent variance and time correlation function with the aid of approximate methods based on the stationary properties of the system. Then, we discuss the effect of external noise strength on the stability of the model at steady states in detail.

• Bulletin of the Korean Chemical Society
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• 제12권5호
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• pp.544-554
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• 1991

Using the Huckel method, we obtain the analytical expressions for eigenvalues and eigenvectors of s.c., f.c.c. and b.c.c. clusters of rectangular parallelepiped shape, and of an arbitrary size. Our formula converage to those derived from the Bloch sum, in the limit of infinite extension. DOS and LDOS reveal that the major contribution of the states near Fermi level originates from the surface atoms, also symmetry of DOS curves disappears by the introduction of 2nd nearest neighbor interactions, in all the cubic lattices. An accumulation of the negative charges on surface of cluster is observed.

• Bulletin of the Korean Chemical Society
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• 제19권5호
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• pp.553-557
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• 1998

Density functional theory calculations are reported for the carbon clusters bonded with two oxygen atoms $OC_No$ (n=2-6). The structures, vibrational frequencies and dipole moments are computed by BLYP theory with the 6-311G* basis set. Good agreement is obtained between the computed and experimentally observed properties. The ground states of these molecules are shown to be linear. Cyclic structures with higher energy are also predicted.

• Bulletin of the Korean Chemical Society
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• 제19권6호
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• pp.628-634
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• 1998

The properties of the n-type impurities nitrogen and phosphorus in diamond have been investigated by means of electronic band structure calculations within the framework of the semiempirical extended Huckel tight-binding method. For diamond with the nitrogen and phosphorus substitutional impurities, calculated density of states shows the impurity level deep in the band gap. This property can be derived from the substantial <111> relaxation of the impurity and nearest-neighbor carbon atoms, which is associated with the population of an antibonding orbital between them. The passivated donor property of the P-vacancy complex which lies deep in the gap is also discussed.

• Bulletin of the Korean Chemical Society
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• 제20권6호
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• pp.657-662
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• 1999

The variation of Jahn-Teller(J-T) distortion imposed on various metallo- tetraphenylporphyrins(MTPPS;M=ZnⅡ,PdⅡ,PtⅡ,and RhⅢ) has been investigated by time-resolved resonance Raman spectroscopy. B1g and B2g modes of the triplet(π,π*) states for the heavy-metal porphyrins exhibit the enhancement of their intensities compared with those of 3ZnⅢTPP, while the enhancement of phenyl internal mode is reduced. These results suggest that the J-T distortion becomes manifest as the metal size increases, and consequently the porphyrin-to-phenyl ring charge transfer in the excited triplet state is inhibited.

• Bulletin of the Korean Chemical Society
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• 제7권3호
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• pp.204-210
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• 1986

It is shown that the linear stability coincides with the thermodynamic stability in the case of stress tensor evolution for simple dense fluids even if the constitutive (evolution) equation for the stress tensor is nolinear. The domain of coincidence can be defined in the space of parameters appearing in the constitutive equation and we find the domain is confined in an elliptical cone in a three-dimensional parameter space. The corresponding state theory in rheology of simple dense fluids is also further examined. The validity of the idea is strengthened by the examination.

• Bulletin of the Korean Chemical Society
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• 제22권2호
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• pp.210-212
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• 2001

The predissociating resonances are treated for the SH molecule by quantal method. The isolated resonances (N'=0, v' = 0-6) are predicted to be highly Lorentzian. The widths and positions of the isolated resonances are computed as functions of v'. The magnitudes and signs of the widths and the shifts as functions of v' are discussed in terms of the distance of the resonance from the crossing points between the bound state (A 2Σ+ ) and the repulsive states ( 4Σ- , 2Σ- and 4Π).