• Bulletin of the Korean Chemical Society
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• 제15권3호
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• pp.228-236
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• 1994

The effect of the vibration mode coupling induced by the vibration-rotation interaction on total energy was investigated for the states with zero total angular momentum(J=0) in a quasilinear symmetric triatomic molecule of $AB_2$ type using a model potential function with a slight potential barrier to linearity. It is found that the coupling energy becomes larger for the levels of bend and asymmetric stretch modes and smaller for symmetric stretch mode as the excitation of the vibrational modes occurs. The results for the real molecule of $CH_2^+$, which is quasilinear, generally agree with the results for the model potential function in that common mode selective dependence of coupling energy is exhibited in both cases. The differences between the results for the model and real potential function in H-C-H system are analyzed and explained in terms of heavy mixing of the symmetric stretch and bend mode in excited vibrational states of the real molecule of $CH_2^+$. It is shown that the vibrational mode coupling in the potential energy function is primarily responsible for the broken nodal structure and chaotic behavior in highly excited levels of $CH_2^+$ for J= 0.

• Bulletin of the Korean Chemical Society
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• 제19권10호
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• pp.1073-1079
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• 1998

The potential energy surface (PES) of the non-identical SN2 reactions, F- + CH3Cl → FCH3 + Cl and (H2O)F + CH3Cl → FCH3 + Cl-(H2O), were investigated with ab initio MO calculations. The ab initio minimum energy reaction path (MERP) of the F- + CH3Cl → FCH3 + Cl- was obtained and it was expressed with an intermediate variable t. The ab initio PES was obtained near around t. Analytical potential energy function (PEF) was determined as a function of the t in order to reproduce the ab initio PES. Based on Morse-type potential energy function, a Varying Repulsive Cores Model (VRCM) was proposed for the description of the bond forming and the bond breaking which occur simultaneously during the SN2 reaction. The MERP calculated with the PEF is well agreed with the ab initio MERP and PEF could reproduce the ab initio PES well. The potential parameters for the interactions between the gas phase molecules in the reactions and water were also obtained. ST2 type model was used for the water.

• Communications of the Korean Mathematical Society
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• 제12권2호
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• pp.293-303
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• 1997

The existence theorem for the operator valued function space integral has been studied, when the wave function was in $L_1(R)$ class and the potential energy function was represented as a double integra [4]. Johnson and Lapidus established the existence theorem for the operator valued function space integral, when the wave function was in $L_2(R)$ class and the potential energy function was represented as an integral involving a Borel measure [9]. In this paper, we establish the existence theorem for the operator valued function we establish the existence theorem for the operator valued function space integral as an operator from $L_1(R)$ to $L_\infty(R)$ for certain potential energy functions which involve double integrals with some Borel measures.

• Bulletin of the Korean Chemical Society
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• 제28권12호
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• pp.2343-2353
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• 2007

We report the application of time-dependent density functional theory (TDDFT) to the calculation of potential energy profile relevant to the excited state intramolecular proton transfer (ESIPT) processes in title molecules. The TDDFT single point energy calculations along the reaction path have been performed using the CIS optimized structure in the excited state. In addition to the Stokes shifts, the transition energies including absorption, fluorescence, and 0-0 transition are estimated from the TDDFT potential energy profiles along the proton transfer coordinate. The excited state TDDFT potential energy profile of SA and 3ASA resulted in very flat function of the OH distance in the range ROH = 1.0-1.6 A, in contrast to the relatively deep single minimum function in the ground state. Furthermore, we obtained very shallow double minima in the excited state potential energy profile of SA and 3ASA in contrast to the single minimum observed in the previous work. The change of potential energy profile along the reaction path induced by the substitution of electron donating groups (-NH2 and -OCH3) at different sites has been investigated. Substitution at para position with respect to the phenolic OH group showed strong suppression of excited state proton dislocation compared with unsubstitued SA, while substitution at ortho position hardly affected the shape of the ESIPT curve. The TDDFT results are discussed in comparison with those of CASPT2 method.

• Korean Journal of Materials Research
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• 제1권2호
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• pp.86-92
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• 1991

A potential energy function comprising a two-body potential term which is modified form Morse potential and a three-body potential term which is modified from Axilrod-Teller potential has been developed for small carbon clusters. The structural changes of small carbon clusters $C_2-C_6$ are qualitatively investigated by employing this potential energy function representing the energies of the small carbon cluster isotopes as a function of the three body intensity factor. It is found that the structure of the small carbon cluster changes from open structure to closed one, from complicated structure to simple one, and from three-dimensional structure to two-or-one dimensional one as the degree of the three-body interaction increases.

• The Transactions of The Korean Institute of Electrical Engineers
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• 제58권12호
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• pp.2311-2315
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• 2009

This paper presents a method to apply energy margin for assesment of total transfer capability (TTC). In order to calculate energy margin, two values of the transient energy function have to be computed. The first value is transient energy that is the sum of kinetic and potential energy at the end of fault. The second is critical energy that is potential energy at controlling UEP(Unstable Equilibrium Point). It is seen that TTC level is determined by not only bus voltage magnitudes and line thermal limits but also transient stability. TTC assessment is compared by the repeated power flow(RPF) method and optimization method.

• Journal of the Korean Chemical Society
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• 제41권3호
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• pp.123-129
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• 1997

In order to consider the reduced mass effects on the out-of-plane ring inversion vibration of 1,3-CHD, the vector-based computer program has been written and the kinetic energy expansion function for the large amplitude ring inversion vibration has been calculated using this program. The structural parameters for the calculations have been determined from the ab initio HF/6-31G** calculation. The potential energy function for the out-of-plane ring inversion vibration of 1,3-CHD has been determined from the kinetic energy expansion function and previously reported low-frequency Raman data. The vibrational Hamiltonian calculation including kinetic energy expansion function made it possible to determine the more reliable out-of-plane potential energy function for the ring inversion of 1,3-CHD.

• Journal of the Korean Chemical Society
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• 제32권2호
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• pp.94-102
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• 1988

A quantitative description of the principle of least motion is suggested. The reaction path function of electronic variables, its norm and the reaction path average energy, which are unique for a given reaction path on a potential energy surface of a reacting system, are defined and their characteristics are discussed. It is postulated that the norm of the function and the average energy can be used as a criterion for identification of the preferred path of a unimolecular isomerization reaction. For a molecule with a certain symmetry, the preferred path, with which Woodward-Hoffmann rule agrees, is immediately identified without laborious computation.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• 제18권9호
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• pp.781-786
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• 2005

The binding energy in the n-type $GaAs/Al_xGa_{1-x}As$ quantum well is calculated. The shooting method, modified from the finite difference method, is used for the calculation of the subband energy level and its wave function. In order to account tot the change of the potential energy due to the charged particles, impurities and electrons, the self consistent method is employed. The wave function used for the calculation of the binding energy is assumed to be composed of the envelope function and hydrogenic 1s function. Then, the binding energies calculated by taking into account lot two different types of the hydrogenic 1s function are compared.

• Journal of the Korean Ceramic Society
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• 제23권5호
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• pp.47-54
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• 1986

The structures of crystalline vitreous and liquid $SiO_2$ were Monte carlo simulated employing the potential energy function comprising Lennard-Jones 2-body and Axilrod-Teller 3-body potentials. Although the Si-O-Si angular distribution functions obtained in the simulation appear to be higher than the experimental results the other simulation results including SiO, O-O and Si-Si radial distribution functions and O-Si-O anglular distribution functions agree well with experimental data within acceptable limits. Themost important outcome in this study is that various $SiO_2$forms were successfully reproduced with the same potential energy function.