• Bulletin of the Korean Chemical Society
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• v.28 no.10
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• pp.1697-1704
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• 2007

We present results for transport properties of diatomic fluids by isothermal-isobaric (NpT) equilibrium molecular dynamics (EMD) simulations using Green-Kubo and Einstein formulas. As the molecular elongation of diatomic molecules increases from the spherical monatomic molecule, the diffusion coefficient increases, indicating that longish shape molecules diffuse more than spherical molecules, and the rotational diffusion coefficients are almost the same in the statistical error since random rotation decreases. The calculated translational viscosity decreases with the molecular elongation of diatomic molecule within statistical error bar, while the rotational viscosity increases. The total thermal conductivity decreases as the molecular elongation increases. This result of thermal conductivity for diatomic molecules by EMD simulations is again inconsistent with the earlier results of those by non-equilibrium molecular dynamics (NEMD) simulations even though the missing terms related to rotational degree of freedom into the Green-Kubo and Einstein formulas with regard to the calculation of thermal conductivity for molecular fluids are included.

• Journal of the Korean Chemical Society
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• v.16 no.5
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• pp.261-264
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• 1972

The cubic force constants of the binary hydrides, LiH, BeH, BH, CH, NH and OH are evaluated by use of the one center function of Bishop et. al. The results are reasonably good. The master formula suggested in the previous report of the present author is found relatively insensitive to the crudities of the wave function.

• Proceedings of the Korean Vacuum Society Conference
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• 2012.02a
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• pp.130-130
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• 2012

Axial bindings of diatomic molecules to metalloporphyrins involve in the dynamic processes of biological functions such as respiration, neurotransmission, and photosynthesis. The binding reactions are also useful in sensor applications and in control of molecular spins in metalloporphyrins for spintronic applications. Here, we present the binding structures of diatomic molecules to surface- supported Co-porphyrins studied using scanning tunneling microscopy. Upon gasexposure, three-lobed structures of Co-porphyrins transformed to bright ring shapes on Au(111), whereas H2-porphyrins of dark rings remained intact. The bright rings are explained by the structures of reaction complexes where a diatomic ligand, tilted away from the axis normal to the porphyrin plane, is under precession. Our results are consistent with previous bulk experiments using X-ray diffraction and nuclear magnetic resonance spectroscopy.

• Bulletin of the Korean Chemical Society
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• v.8 no.5
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• pp.432-434
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• 1987

• Proceedings of the Korean Vacuum Society Conference
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• 2015.08a
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• pp.63.2-63.2
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• 2015

Controlling and sensing spin states of magnetic molecules such as metallo-porphyrins at the single molecule level is essential for spintronic molecular device applications. Axial coordinations of diatomic molecules to metallo-porphyrins also play key roles in dynamic processes of biological functions such as blood pressure control and immune response. However, probing such reactions at the single molecule level to understand their physical mechanisms has been rarely performed. Here we present on our single molecule association and dissociation experiments between diatomic and metallo-porphyrin molecules on Au(111) describing its adsorption structures, spin states, and dissociation mechanisms. We observed bright ring shapes in NO adsorbed metallo-porphyrin compelxes and explained them by considering tilted binding and precession motion of NO. Before NO exposure, Co-porphryin showed a clear zero-bias peak in scanning tunneling spectroscopy, a signature of Kondo effect in STS, whereas after NO exposures it formed a molecular complex, NO-Co-porphyrin, that did not show any zero-bias feature implying that the Kondo effect was switched off by binding of NO. Under tunneling junctions of scanning tunneling microscope, both positive and negative energy pulses. From the observed power law relations between dissociation rate and tunneling current, we argue that the dissociations were inelastically induced with molecular orbital resonances. Our study shows that single molecule association and dissociation can be used to probe spin states and reaction mechanisms in a variety of axial coordination between small molecules and metallo-porphyrins.

• Bulletin of the Korean Chemical Society
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• v.8 no.2
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• pp.88-96
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• 1987

The effects of initial vibrational energy on VV energy transfer in the collinear collision of two diatomic molecules, either homonuclear or heteronuclear, has been studied over a range of collision energies in classical mechanics. When initial vibrational energy is very large, only a small fraction of vibrational energy in the excited molecule is transferred to the colliding partner. In this case, the VV step is found to be strongly coupled with VT during the collision. At low collision energies, energy transfer in the homonuclear case of $O_2$+ $O_2$ with small initial vibrational energy is found to be very inefficient. In the heteronuclear case of CH + HC with the initial energy equivalent to one vibrational quantum, VV energy exchange is found to be very efficient at such energies. Between 0.3 and 0.5 ev, nearly all of vibrational energy of the excited molecule with one to about three vibrational quanta in CH + HC is efficiently transferred to the colliding partner through pure VV process in a sequence of down steps during the collision. The occurrence of multiple impacts during the collision of two heteronuclear molecules and the collisional bond dissociation of homonuclear molecules are also discussed.

• Journal of the Korean Chemical Society
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• v.16 no.4
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• pp.214-218
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• 1972

The quadratic force constants of heteronuclear diatomic molecules, LiH, BeH, BH, CH, NH and OH are evaluated by use of the one center function of Bishop et. al. The master formula on which the computation is based was suggested by the previous work of one of the present authors. The results are in good agreement with the experimental values. It is found that around the nucleus of the atom located in the close vicinity of the expansion center of the one center function, the electronic distribution is relatively unrealistic, and the suggested formula would lead an erroneous result when one takes the origin of variables of $P_2(cos{\theta})/r_3$ at the atomic nucleus.

• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.115-125
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• 2014

We investigate dissociation of diatomic molecules and anions using density functional theory (DFT) and density-corrected density functional theory (DC-DFT). We scan the potential energy curve of CH, NH and NO neutral molecule and its anion with both DFT and DC-DFT (in form of Hartree-Fock DFT, HF-DFT) using various functionals. Using CCSD(T) results as reference, we perform the error decomposition scheme recently proposed by Kim et al. The results show while most neutrals are $functio{\acute{n}}al$ error $domi{\bar{n}}ating$ normal calculations, $CH^-$ and $NO^-$ anions are density-driven error dominating abnormal calculations. In case of $NH^-$, traditional DFT goes to a wrong dissociation limit indicating abnormality, but both HF-DFT and CCSD(T) results need further investigation due to the kinks on the curve.

• Bulletin of the Korean Chemical Society
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• v.18 no.12
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• pp.1281-1285
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• 1997

The time-dependent tracking inversion method is developed to extract the potential of the excited state from frequency-domain measurements, such as the absorption profile. Based on the relay of the regularized inversion procedure and time-dependent wave-packet propagation, the algorithm extract the underlying potential piece by piece by tracking the time-dependent data which can be synthesized from frequency-domain measurements. We have demonstrated the algorithm to extract the potential of excited state for a model diatomic molecule. Finally, we describe the merits of the time-dependent tracking inversion method compared to the time-dependent inversion and discuss several extensions of the algorithm.

• Journal of the Korean Chemical Society
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• v.21 no.6
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• pp.395-403
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• 1977

Significant structure theory was applied to some liquid mixture systems ranging from simple monatomic molecule systems to polyatomic molecule systems, and the activity coefficients ${\gamma}$ of the liquid mixture systems were calculated over whole mole fractions using the following thermodynamic relation $RTln_{{\gamma}i} = (\frac{{\partial A}^E}{{\partial N}_i})_{T,V,N_i} $ where $A^E$ represents the excess Helmholtz free energy, and $N_i$ is the number of molecules of component i. The activity coefficients of the solutions such as monatomic molecule systems (Ar-Kr, Kr-Xe) and diatomic molecule systems $(Ar-O_2,\;N_2-CO)$ and $CH_4-Kr$ systems whose components have similar shapes for intermolecular potential curves were calculated successfully only with the ${\delta}E_s$, correction parameter for energy $E_s$, for mixture systems. For other systems such as $Ar-N_2,\;O_2-N_2\;and\;CH_4-C_3H_8$ whose components have dissimilar intermolecular potential curve shapes an additional correction parameters ${\delta}$V and even one more parameter ${\delta}$n were necessary [see Eqs.(10)∼(12)].