• Bulletin of the Korean Chemical Society
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• 제29권11호
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• pp.2295-2298
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• 2008

• Bulletin of the Korean Chemical Society
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• 제7권5호
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• pp.380-384
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• 1986

The infrared intensities of $CH_{4}$ and $CD_{4}$ are analyzed. The experimental dipole moment derivatives thus obtained are compared with corresponding values from the molecular orbital calculations. The theoretical results are analyzed for the charge-charge flux-overlap(CCFO) electronic contributions to the dipole derivatives.

• Bulletin of the Korean Chemical Society
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• 제8권1호
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• pp.10-15
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• 1987

The results of an ab initio (6-31G) molecular orbital calculation of the dipole moment derivatives and gas phase IR intensities of difluoromethane are reported. The results are compared with corresponding values obtained from a CNDO calculation. The directions of the dipole derivatives calculated by the two methods agree very well, whereas the intensities differ significantly. The results are also analyzed for the charge-charge flux-overlap electronic contributions to the dipole derivatives.

• Bulletin of the Korean Chemical Society
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• 제8권3호
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• pp.174-179
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• 1987

The results of an ab initio (6-31G) molecular orbital calculations of the dipole moment derivatives and gas phase IR intensities in $CH_3F$ and $CF_4$ are reported. The results are compared with corresponding values obtained from a CNDO calculation. We have also analyzed the theoretical polar tensors into the charge, charge flux, and overlap contributions. The effective term charges of hydrogen atom appeared to be transferable among the fluoromethane molecules.

• 통합자연과학논문집
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• 제3권4호
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• pp.231-236
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• 2010

Partial charge is an important and fundamental concept which can explain many aspects of chemistry. Since a molecule can be regarded as neclei surrounded by electron cloud, there is no way to define a partial charge accurately. Nevertheless, there have been many attempts to define these seemingly impossible parameters, since they would facilitate the understanding of molecular properties such as molecular dipole moment, solvation, hydrogen bonding, molecular spectroscopy, chemical reaction, etc. Common methods are based on the charge equalization, orbital occupancy, charge density, and electric multipole moments, and electrostatic potential fitting. Methods based on the charge equalization using electronegativity are very fast, and therefore they have been used to study many compounds. Methods to subdivide orbital occupancy using basis set conversion, relies on the notion that molecular orbitals are composed of atomic orbitals. The main idea is to reduce overlap integral between two nuclei using converted orthogonal basis sets. Using some quantum mechanical observables like electrostatic potential or charge multipole moments. Using potential grids obtained from wavefunction, partial charges can be fitted. these charges are most useful to describe intermolecular electrostatic interactions. Methods to using dipole moment and its derivatives, seems to be sensitive the level of theory, Dividing electron density using density gradient being the most rigorous theoretically among various schemes, bears best potential to describe the charge the most adequately in the future.

• Bulletin of the Korean Chemical Society
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• 제10권2호
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• pp.161-167
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• 1989

The results of ab initio(MP2/6-31G) molecular orbital calculations of the dipole moment derivatives and gas phase IR intensities in chloromethanes are reported. The theoretical polar tensors are analyzed into the net charge, charge-flux, and overlap contributions. The charge-flux contribution was found to be dominant in the Cl atom polar tensor, while the net charge effect was the most prominent contribution for the H atom polar tensor. The Cl atom polar tensor appeared, in a good approximation, to be transferable among various chloro molecules. On the other hand, for the prediction of IR spectra of complex hydrocarbons containing chlorine atoms, some empirical adjustment of the H-atom polar tensor seemed to be made depending on the number of Cl atoms bound to the certain carbon atom.

• 한국대기환경학회지
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• 제21권2호
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• pp.145-153
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• 2005

An electret fiber with a dipole charge distribution was used to capture charged ultrafine particles in this study. Brownian diffusion and Coulombic force are the dominant collection mechanisms in the electret filtration of charged ultrafine particles. The interaction between Brownian diffusion and Coulombic force for the deposition of ultrafine particles onto a dipolarly charged fiber is studied by solving the convective diffusion equation including Coulombic force as an external force, and the numerical results are compared with the experimental data. As a result, it is shown that there is a negative interaction between Brownian diffusion and Coulombic force, i.e., Coulombic capture efficiency is reduced with decreasing Pe. These results suggest that Brownian diffusion and Coulombic capture efficiency, $\eta$$_{CD}$ is not a simple sum of Brownian diffusion efficiency, $\eta$$_{D}$ and Coulombic capture efficiency, $\eta$$_{C}$.

• 대한전자공학회논문지SD
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• 제41권8호
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• pp.17-24
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• 2004

Density-gradient 방법을 이용하여 게이트의 양자효과가 double-gate MOSFET의 단채널 효과에 미치는 영향을 2차원으로 분석하였다. 게이트와 sidewall 산화막 경계면에서 발생하는 2차원 양자공핍 현상에 의하여 게이트 코너에 큰 전하 다이폴이 형성되며 subthreshold 영역에서 다이폴의 크기가 증가하고 classical 결과에 비하여 전자 농도와 전압 분포가 매우 다름을 알 수 있었다. Evanescent-nude분석을 통하여 게이트의 양자효과가 소자의 단채널 효과를 증가시키며 이는 기판에서의 양자효과에 의한 영향보다 크다는 것을 확인하였다. 양자효과에 의하여 게이트 코너에 형성되는 전하 다이폴이 단채널 효과를 증가시키는 원인임을 밝혔다.

• Bulletin of the Korean Chemical Society
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• 제6권2호
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• pp.79-86
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• 1985

The complete neglect of differential overlap (CNDO/2) approximate wavefunctions have been applied to select the preferred signs for the dipole moment derivatives of SiH$_{4}$ and SiD$_{4}$ in conjunction with the experimental alternatives. The apparent sign discrepancy from earlier report has been identified. The effective atomic charge for hydrogen was found to be X$_{H}$/e = 0.229, more than two times larger in comparison with the values of typical hydrocarbons like CH$_{4}$. The anomalously large effective hydrogen charge was interpreted based on a quantum mechanical model as well as the value of atom anisotropy relative to effective atomic charge.

• 한국조명전기설비학회지:조명전기설비
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• 제10권3호
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• pp.78-85
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• 1996

표면전위측정 수단을 이용하여 polyethylene terephthalate의 electret 구조를 해명하는 실험을 하였다. 시료에 전극을 증착하므로서 내부의 전하생성과 감쇠를 관측하였다. electret 의 기구에는 hetero charge 와 home charge가 공존하고 있으며 model로 2전하이론을 기반으로 연구하였는데 hetero charge는 쌍극자와 내부의 이온 변위로 되고 hetero charge를 형성하는 것은 외부에서 주입된 전하라고 생각된다.