• 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.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.

• 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.14 no.1
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• pp.47-52
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• 1993

The vibrational relaxation rate constants of NO(v = 1-7) by $O_2\;and\;N_2$ have been calculated in the temperature range of 300-1000 K using the solution of the time-dependent Schrodinger equation. The calculated relaxation rate constants by $O_2$ increase monotonically with the vibrational energy level v, which is compatible with the experimental data, while those by $N_2$ are nearly independent of v in the range of $3.40 {\pm}1.60{\times}10_{-16} cm^3$/molecule-sec at 300 K. Those for NO(v) + $N_2$ are about 2-3 orders of magnitude smaller than those for NO(v) + $O_2$, because the latter is an exothermic processes while the former an endothermic. Relaxation processes can be interpreted by single-quantum V-V transition. The contributions of V-T/R transition and double-quantum V-V transition to the relaxation are negligible over the entire temperature range.

• Bulletin of the Korean Chemical Society
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• v.19 no.10
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• pp.1042-1047
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• 1998

The fluorescence excitation (FE) spectrum of the S1-S0 (1B2-1A1) transition of dimethyldiazirine cooled in supersonic jet expansions has been obtained. Dispersed fluorescence (DF) spectra have also been taken for some prominent features of the FE spectrum. Vibrational analyses of the FE and DF spectra with the help of an ab initio molecular orbital calculation lead to some new vibrational assignments and refined fundamental frequencies.

• Bulletin of the Korean Chemical Society
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• v.13 no.4
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• pp.385-388
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• 1992

The transition probabilities for the thermal intramolecular electron transfer and the optical intervalence transfer band for a symmetric mixed-valence Cu(I)-Cu(II) compound were used to extract the PKS parameters $\varepsilon$ = -1.15, ${\lambda}$ = 2.839, and ${\nu}g$- = 923 $cm^{-1}$. These parameters determine the potential energy surfaces and vibronic energy levels. Three pairs of vibrational levels are below the top of the energy barrier in the lower potential surface. The contribution of each vibrational state to the intramolecular electron transfer was calculated. It is shown that the three pairs of vibrational states below the top of the barrier are responsible for most of the electron transfer at 261-306 K. So the intramolecular electron transfer in this system is a tunneling process. The transition probability exhibits the usual high-temperature Arrhenius behavior, but at lower temperature falls off to a temperature-independent value as tunneling from the lowest levels becomes the limiting process.

• Bulletin of the Korean Chemical Society
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• v.32 no.3
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• pp.885-888
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• 2011

We report the first vibrational band assignment of imidazole trimer (IMT) solvated in helium nanodroplets. Several congested vibrational bands of imidazole (IM) clusters were obtained in the frequency region of $3513-3515\;cm^{-1}$ and vibrationally resolved due to the extremely low temperature (0.37 K) and very weak solutesolvent interaction environments of helium droplets. The unambiguous free NH band assignment was achieved with an aid of pick-up oven temperature dependence and vibrational transition moment angle (VTMA) experiments as well as density functional theory (DFT) calculations. The band at $3514.3\;cm^{-1}$ is attributed to the free NH stretching mode of linear IMT clusters, easily formed by the dipole-dipole interactions of IM in ultracold helium nanodroplets.

• Bulletin of the Korean Chemical Society
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• v.20 no.3
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• pp.376-378
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• 1999

• Bulletin of the Korean Chemical Society
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• v.24 no.8
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• pp.1091-1096
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• 2003

The effects of different polarization conditions on vibrational echo signals are systematically explored for the rigid cyclic dipeptide 2,5-diazabicyclo[2,2,2]octane-3,6-dione. An anharmonic vibrational Hamiltonian is constructed by computing energy derivatives to fourth order using density functional theory. Molecular frame transition dipole orientations are then used to calculate polarization dependent orientational factors corresponding to various Liouville space pathways. Enhancement and elimination of specific peaks in twodimensional correlation plots is accomplished by identifying appropriate pulse configurations.

• Bulletin of the Korean Chemical Society
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• v.30 no.12
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• pp.3039-3044
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• 2009

We report the first electric field dependence IR spectra of three cytosine tautomers solvated in helium nanodroplets. By using an electric field dependence on the three lowest energy tautomers of cytosine and ab initio calculations, we are able to measure the vibrational transition moment angles (VTMAs), specifically for the $NH_2$ symmetric stretch (SS) mode in this study, with more precision; thus we have reassigned the previous $NH_2$ (SS) VTMA of 74$^{\circ}$ for the C1 tautomer to 85$^{\circ}$, which the latter is in excellent agreement with the ab initio value. Nonplanarity of the three lowest energy tautomers of cytosine has been investigated by measuring the VTMA of each vibrational mode for the tautomers.