• Bulletin of the Korean Chemical Society
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• v.34 no.11
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• pp.3425-3428
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• 2013

We solve the Klein-Gordon equation with the Morse empirical potential energy model. The bound state energy equation has been obtained in terms of the supersymmetric shape invariance approach. The relativistic vibrational transition frequencies for the $X^1{\sum}^+$ state of ScI molecule have been computed by using the Morse potential model. The calculated relativistic vibrational transition frequencies are in good agreement with the experimental RKR values.

• Bulletin of the Korean Chemical Society
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• v.35 no.9
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• pp.2699-2703
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• 2014

We solve the Klein-Gordon equation with the modified Rosen-Morse potential energy model. The bound state energy equation has been obtained by using the supersymmetric shape invariance approach. The relativistic vibrational transition frequencies for the $6^1{\Pi}_u$ state of the $^7Li_2$ molecule have been computed by using the modified Rosen-Morse potential model. The calculated relativistic vibrational transition frequencies are in good agreement with the experimental RKR values.

• Bulletin of the Korean Chemical Society
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• v.22 no.7
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• pp.721-726
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• 2001

The vibrational transition probability expressions for the forced Morse oscillator have been derived using the commutation relations of the anharmonic Boson operators. The formulation is based on the collinear collision model with the exponential repulsive potential in the framework of semiclassical collision dynamics. The sample calculation results for H2+ He collision system, where the anharmonicity is large, are in excellent agreement with those from an exact, numerical quantum mechanical study by Clark and Dickinson, using the reactance matrix. Our results, however, are markedly different from those of Ree, Kim and Shin's in which they approximate the commutation operator I。 as unity, the harmonic oscillator limit. We have concluded that the quantum number dependence in I。 must be retained to get accurate vibrational transition probabilities for the Morse oscillator.

• Proceedings of the Korean Society for Technology of Plasticity Conference
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• 1999.03b
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• pp.173-178
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• 1999

In this study MD simulations have been performed to observe the behavior of a grain boundary in an a-Fe plate under 2-dimensional loading. In MD simulation the acceleration of every molecule can be achieved from the potential energy and the force interacting between each molecule and the integration of the motion equation by using Verlet method gives the displacement of each molecule. Initially four a-Fe rectangular plates having different misorientation angles of grain boundary were modeled by using the Johnson potential and Morse potential We compared the potential energy of the grain boundary system with that of the perfect structure model. Also we could obtain the width of the grain boundary by investigating the local potential energy distribution. The tensile loading for each grain boundary models was applied and the behavior of grin boundary was studied. From this study it was clarified that in the case using Johnson potential the obvious fracture mechanism occurs along the grain boundary in the case of Morse potential the diffusion of the grain boundary appears instead of the grain boundary fracture.

• Bulletin of the Korean Chemical Society
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• v.19 no.10
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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.

• Bulletin of the Korean Chemical Society
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• v.13 no.1
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• pp.11-17
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• 1992

Vibration-to-vibration energy transfer probabilities for $HF(v=n)+H_2(v=0){\to}HF(v=n-1)+H_2(v=1)$ and $DF(v=n)+D_2(v=0){\to}DF(v=n-1)+D_2(v=1)$ including both the vibration-to-vibration and translation (V-V, T) and vibration-to-vibration and rotation (V-V, R) energy transfer paths have been calculated semiclassically using a simplified collision model and Morse-type intermolecular interaction potential. The calculated results are in reasonably good agreement with those obtained by experimental studies. They also show that the transition processes for $HF(v=1-3)+H_2(v=0){\to}HF(v=0-2)+H_2(v=1)$ and $DF(v=1,\;4)+D_2(v=0){\to}DF(v=0,\;3)+D_2(v=1)$ are strongly dependent on the V-V, T path at low temperature but occur predominantly via the V-V, R path with rising temperature. The vibration-to-vibration energy transfer for $HF(v=4)+H_2(v=0){\to}HF(v=3)+H_2(v=1)$ and $DF(v=2-3)+D_2(v=0){\to}DF(v=1-2)+D_2(v=1)$ occur predominantly via V-V, R path and V-V, T path through whole temperatures, respectively.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.38 no.2
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• pp.121-127
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• 2014

An atomistic-based finite bond element model for predicting the tearing mode (mode III) fracture of a single-layer graphene sheet (SLGS) is developed. The model uses the modified Morse potential for predicting the maximum strain relationship of graphene sheets. The mode III fracture of graphene under out-of-plane shear loading is investigated with extensive molecular mechanics simulations. Molecular mechanics is used for describing the displacements of atoms in the area near a crack tip, and linear elastic fracture mechanics is used outside this area. This work shows that the molecular mechanics method can provide a reliable and yet simple method for determining not only the shear properties of SLGS but also its mode III fracture toughness in the armchair and the zigzag directions; the determined mode III fracture toughness values of SLGS are $0.86MPa{\sqrt{m}}$ and $0.93MPa{\sqrt{m}}$, respectively.