• Bulletin of the Korean Chemical Society
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• 제11권1호
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• pp.34-41
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• 1990

The second order ab initio effective valence shell Hamiltonian is calculated for the valence state potential energy curves of NH and $NH^+$. From the potential energy curves various spectroscopic constants of valence states are determined. The results are in good agreement with experiments and configuration interaction calculations. They show the composite picture of potential energy curves and also indicate that the second order effective Hamiltonian theory is adequate for describing various valence states of a molecule and its ions simultaneously.

• Bulletin of the Korean Chemical Society
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• 제24권6호
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• pp.763-770
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• 2003

The $BH_5$ molecule, which is suggested as an intermediate of the acidolysis of $BH_4^-$, contains a weak two-electron-three-center bond and it requires extremely high-level of theories to calculate the energy and structure correctly. The structures and energies of $BH_5$ and the transition state for the hydrogen scrambling have been studied using recently developed multi-coefficient correlated quantum mechanical methods (MCCMs). The dissociation energies and the barrier heights agree very well with the previous results at the CCSD(T)/ TZ(3d1f1g, 2p1d) level. We have also calculated the potential energy curves for the dissociation of $BH_5$ to $BH_3$ and $H_2$. The lower levels of theory were unable to plot correct potential curves, whereas the MCCM methods give very good potential energy curves and requires much less computing resources than the CCSD(T)/ TZ(3d1f1g,2p1d) level. The potential energy of the $BH_5$ scrambling has been obtained by the multiconfiguration molecular mechanics algorithm (MCMM), and the rates are calculated using the variational transition state theory including multidimensional tunneling approximation. The rate constant at 300 K is 2.1 × $10^9s^{-1}$, and tunneling is very important.

• Bulletin of the Korean Chemical Society
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• 제34권6호
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• pp.1771-1778
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• 2013

For the excited states of a hydrogen molecule up to n = 3 active spaces, potential energy curves (PECs) are obtained for values of the internuclear distance R in the interval [0.5, 10] a.u. within an accuracy of $1{\times}10^{-4}$ a.u. (Hartree) compared to the accurate PECs of Kolos, Wolniewicz, and their collaborators by using the multi-reference configuration-interaction method and Kaufmann's Rydberg basis functions. It is found that the accuracy of the PECs can be further improved beyond $1{\times}10^{-4}$ a.u. for that R interval by including the Rydberg basis functions with angular momentum quantum numbers higher than l = 4.

• Smart Structures and Systems
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• 제9권2호
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• pp.127-143
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• 2012

The present paper deals with the nonlinear analysis of the functionally graded piezoelectric (FGP) annular plate with two smart layers as sensor and actuator. The normal pressure is applied on the plate. The geometric nonlinearity is considered in the strain-displacement equations based on Von-Karman assumption. The problem is symmetric due to symmetric loading, boundary conditions and material properties. The radial and transverse displacements are supposed as two dominant components of displacement. The constitutive equations are derived for two sections of the plate, individually. Total energy of the system is evaluated for elastic solid and piezoelectric sections in terms of two components of displacement and electric potential. The response of the system can be obtained using minimization of the energy of system with respect to amplitude of displacements and electric potential. The distribution of all material properties is considered as power function along the thickness direction. Displacement-load and electric potential-load curves verify the nonlinearity nature of the problem. The response of the linear analysis is investigated and compared with those results obtained using the nonlinear analysis. This comparison justifies the necessity of a nonlinear analysis. The distribution of the displacements and electric potential in terms of non homogenous index indicates that these curves converge for small value of piezoelectric thickness with respect to elastic solid thickness.

• Journal of Photoscience
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• 제7권2호
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• pp.67-71
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• 2000

A quantum-chemical investigation on the conformations and electronic properties of trans(diphenyl-diheterocyclic) ethenes(t-PHEs) as building block for fully $\pi$-conjuated polymer are performed in order to display the effects of heterocyclic ring substitution. Structures for the molecules, t-PHEs were fully optimized by using semiempirical AM1, PM3 methods, and ab initio HF methods, with 6-31G basic set. The potential energy curves with respect to the change of single are obtained by using ab initio HF/6-31G basic set. The curves are not similar shapes in the molecules with respect to heterocyclic rings. It is shown that the steric repulsion interactions between phenyl ring and heterocyclic ring are subjected to different type with the respect to each heterocyclic ring. Electronic properties of the molecules were molecules were obtained by applying the optimized structures and selected geometries to the extended Huckel method. To investigate the change of HOMO-LUMO gap with respedt to the torsion angle, we select the optimized structures. By using the results, the dependency of conjugation for the energy gaps is analyzed. For t-PHE the energy gap increase up to 0.52 eV compared with its planar structure. In the cases of t-PHE and t-PHE, the energy gap increase by 1.29 and 1.15 eV, respectively, compared with its planar structure.

• Bulletin of the Korean Chemical Society
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• 제13권4호
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• pp.429-440
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• 1992

The second order ab initio effective valence shall Hamiltonian ($H^v$) which is based on quasidegenerate many-body perturbation theory is applied to the SiH, PH, and their positive ions. A singie Hv computation for the neutral molecule is used for a whole set of valence states of a molecule and its ion simultaneously. The low-lying valence state potential energy curves of SiH, PH and their positive ions are computed. And various spectroscopic constants of the low-lying bound valence states are determined from the potential energy curves. The $H^v$ results are found to be in good agreement with other theoretical and experimental data.

• Advances in Energy Research
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• 제1권1호
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• pp.35-52
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• 2013

A model for DMFC anode performance is developed. The model takes into account potential--independent methanol adsorption on the catalyst surface, finite rate of proton transport through the anode catalyst layer (ACL), and a potential loss due to methanol transport in the anode backing layer. An approximate analytical half--cell polarization curve is derived and equations for the anode limiting current density are obtained. The polarization curve is fitted to the curves measured by Nordlund and Lindbergh and parameters resulted from the fitting are discussed.

• Bulletin of the Korean Chemical Society
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• 제31권2호
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• pp.365-371
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• 2010

The multiconfiguration molecular mechanics (MCMM) algorithm was used to generate potential and vibrationally adiabatic energy surfaces for excited-state tautomerization in the 1:1 7-azaindole:$H_2O$ complex. Electronic structures and energies for reactant, product, transition state were computed at the CIS/6-31G(d,p) level of theory. The potential and vibrationally adiabatic energies along the reaction coordinate were generated step by step by using 16 high-level Shepard points, which were computed at the CIS/6-31G(d,p) level. This study shows that the MCMM method was applied successfully to make quite reasonable potential and adiabatic energy curves for the excited-state double proton transfer reaction. No stable intermediates are present in the potential energy curve along the reaction coordinate of the excited-state double proton transfer in the 1:1 7-azaindole:$H_2O$ complex, indicating that these two protons are transferred concertedly. The change in the bond distances along the reaction coordinate shows that two protons move very asynchronously to make an $H_3O^+$-like moiety at the transition state.

• 대한교통학회:학술대회논문집
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• 대한교통학회 1996년도 제3회 한-중 국제학술회의
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• pp.95-128
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• 1996

Dipped track profiles between rail transit stations can significantly reduce propulsive energy, braking energy and travel times. This work quantifies their potential benefits for circumstances reflected in various values for dips, speed and acceleration limits, station spacings, and available power. A deterministic simulation model has been developed to precisely estimate train motions and performance using basic equations for kinematics, resistance, power and braking. For a dip of 1% of station spacing, in which gradients never exceed 4%, our results show savings (compared with level tracks) exceeding 9% for propulsive energy, 15% for braking energy and 5% for travel time between stations.

• 한국결정성장학회지
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• 제9권2호
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• pp.224-230
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• 1999

콜로이드성 알루미나 분말 입자들의 현탁액에서 입자들의 응집현상을 시뮬레이션 하였다. 현탁액 속의 알루미나 분말 입자들은 입자간 포텐셜 에너지를 가지고 있으며 시간이 경과함에 따라 현탁액으 전체적인 에너지를 감소시키는 방향으로 시스템을 변화시킨다. 현탁액 속의 분말 입자들의 응집 현상을 입자간 포텐셜 곡선의 유형에 따라 관찰하였다. 단거리에서 강한 친화 포텐셜 에너지를 가지는 입자들은 무정형 망목 응집구조를 유도하며 응집체의 크기가 작아지고 단거리에서 강한 척력 포텐셜 에너지와 장거리에서 상대적으로 강한 친화 포텐셜 에너지를 가지는 분말 입자들이 밀집충진 응집구조에 접근하고 응집체의 크기가 상대적으로 커지게 된다. 입자간 에너지 분포에 강한 반발에너지 장벽이 존재하는 경우에 입자들이 응집함에 따라 이러한 에너지는 장벽이 사라지게 되며 이러한 현상은 입자의 응집패턴의 변화를 의미한다.