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A Theoretical Study of Some Bicyclic Azoalkanes
Gyusung Chung*,Duckhwan Lee 대한화학회 2006 Bulletin of the Korean Chemical Society Vol.27 No.12
The molecular structures of the ground and lowest triplet states of 2,3-diazabicyclo[2.2.1]hept-2-ene (DBH), 2,3-diazabicyclo[2.2.2]oct-2-ene (DBO) and their fused ring derivatives are investigated with an ab initio method and the density functional theory. Unlike the singlet DBH and DBO, the azo skeletal structures of the triplet counterparts are turned out to be quite sensitive to the change of the electronic structure of the fused ring. The B3LYP C-N=N-C dihedral angles of the triplet DBH and DBO are estimated to be about 28.0 and 40.4o, respectively. The B3LYP singlet-triplet energy gaps for DBH and DBO are predicted to be 58.4 and 48.4 kcal/mol, respectively. The triplet state energy can be lowered drastically by the presence of the remote p-p interaction as in the case of 1bb'.
A Hierarchically Distributed System : Pagoda
이동만(Dongman Lee),오득환(Duckhwan Oh),허진호(Chul Chung),박현제(Jinho Hur),정철(Hyunje Park),전길남(Kilnam Chon) 한국정보과학회 1984 한국정보과학회 학술발표논문집 Vol.11 No.2
"Pagoda" is the distributed system which are being developed at KAIST. Pagoda is following the trend connecting several local area network together to make a local area internetworking environment. We proposed the internet interprocess communication server to connect the resources available to users in the internetwork environment. The goal of Pagoda is to provide distributed processing capability on the internet environment.
A Sensitivity Analysis for Three-Parameter Ellipsometry
Gyusung Chung,Duckhwan Lee,Woon-Kie Paik Korean Chemical Society 1991 Bulletin of the Korean Chemical Society Vol.12 No.5
In the three-parameter ellipsometry (TPE), also known as reflectance-ellipsometry, the ellipsometric measurements, ${\Psi} and {\Delta}$, are combined with the reflectometric measurement, R, to determine the optical parameters and the thickness of a light-absorbing thin film. The constant ${\Psi}, {\Delta}$ and R surfaces are analyzed graphically to understand the nature of the TPE solutions. A sensitivityanalysis is shown to be useful not only for identifying the film properties which affect most the TPE measurements, but also for estimating errors in film properties arising from the uncertainties in measurements.
Yang Mino,Lee Sangyoub,Shin, Kook Joe,Choo Kwang Yul,Lee Duckhwan Korean Chemical Society 1992 Bulletin of the Korean Chemical Society Vol.13 No.3
By using the general theoretical framework proposed recently for treating the fluorescence quenching kinetics, we investigate the effect of light pulse intensity on the decay of fluorescence which follows excitation of fluorophors by the light pulse of very short but finite duration. It is seen that conventional theory breaks down when the exciting light pulse has a pulse width comparable to the fluorescent lifetime and its intensity is very high. We also find that even when the light intensity is not too high, conventional theory may fail in either of the following cases: (i) when the quencher concentration is high, (ii) when there is an attractive potential of mean force between the fluorophor and quencher, or (iii) when the energy transfer from the fluorophor to the quencher may also occur at a distance, e.g., via dipole-dipole interaction. The validity of the predictions of the present theory may thus be tested by fluorescence quenching experiments performed under such situations.
김호징,이덕환,Kim Hojing,Lee Duckhwan Korean Chemical Society 1979 대한화학회지 Vol.23 No.1
The new concept of the Bonding and Antibonding Regions in the transition density space is developed from the Integral Hellmann-Feynman Theorem and the positive definiteness of the transition density. The unility of this concept is fully demonstrated for H2 system. It is expected that the nature of the electronic perturbation energy due to the change of nuclear configuration can be successfully understood by using this concept. Properties of the transition density is briefly discussed. Integral Hellmann-Feynman Theorem과 천이밀도의 positive definite한 성질로 부터, 천이 밀도 공간을 "결합공간"과 "반결합공간"으로 구분할 수 있음을 보였고, 이러한 개념의 유용성을 H2계에 대하여 증명하였다. 핵의 배치의 변화에 기인한 전자 섭동에너지의 본질을 이 개념을 이용함으로써 성공적으로 이해할 수 있으리라는 결론을 얻었다. 천이밀도의 성질에 관하여 논의하였다.
결합공간과 반결합공간 (제2보). $H_2O_2$의 $C_2H_6$의 Internal Rotation Barrier의 원천적 요인
김호징,이덕환,Kim Hojing,Lee Duckhwan Korean Chemical Society 1979 대한화학회지 Vol.23 No.1
과산화수소와 에탄의 integral rotation barrier의 원천적 요인을 결합 공간과 반결합 공간의 개념을 이용하여 연구하였다. internal rotation barrier는, 중심 원자의 존재로 인하여 천이밀도가 중심 원자가 없을 때보다 더 많이 반결합 공간으로 쏠림에 기인 함을 밝혔다. 이러한 천이밀도의 쏠림은 강한 O-H (또는 C-H) 결합에 의하여 내부 회전에 따른 전자밀도의 변화가 적어지는 것으로 설명할 수 있음을 보였다. The origin of barriers to internal rotation of hydrogen peroxide and ethane is investigated by using the concept of Bonding and Antibonding Regions. The strong bond formations between the axial and end atoms on the same side make the real charge densities in these molecules less dependent on conformations than those in the hypothetical molecules having no axial atoms. Thus, the existence of the axial atoms should induce the migration of the transition density from the Bonding region to the Antibonding region. Barrier to internal rotation can be understood in terms of this migration of the transition density to such an extent that the change in nuclear-nuclear repulsion energy becomes the dominating part of the total perturbation energy.
The Effect of the Configuration Interaction on 10Dq in a Point Charge Model
김호징,이덕환,Hojing Kim,Duckhwan Lee Korean Chemical Society 1977 대한화학회지 Vol.21 No.1
Octahedral symmetry 를 지닌 리간드에 의한 영향 아래있는 하나의 d전자를 갖는 금속 착물을 대상으로, 결정장 분리계수 10Dq를 결정장이론에 의하여 이론적으로 계산하였다. 점전하 모형을 쓰되, Shull-Lowdin 함수를 사용하여 배치간 작용을 고려하고, Integral Hellmann-Feynman Theorem을 써서 고차섭동의 영향을 추출하였다. 고차섭동의 영향이 일차섭동의 약 $50{\%}$가 됨을 알았다. Octahedral potential에 의해 3d 함수의 각 성분의 변화가 없고, $E_g\;와\;T_{2g}$상태에서, 동경성분의 변화가 일정하므로 10Dq는 유일한 파라미터로 남을 것이라는 결론을 얻었다. For the metal complex of $d^1$ configuration with the octahedrally coordinated ligands, the crystal field parameter, 10Dq, is calculated from first principles within the framework of the crystal field theory. With the point charge model, the configuration interaction is introduced by use of the Shull-L$\"{o}$wdin functions. Through the Integral Hellmann-Feynman Theorem, the higher order effect is visualized. It is found that the higher order effect on 10Dq is about $50{\%}$ of the first order effect. Since 3d function is angularly undistorted and radially equally distorted in $E_g\;and\;T_{2g}$ states, due to the octahedral potential, the calculated 10Dq is still the unique parameter for the splitting.