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Nuclear Magnetic Relaxation of Molecular Reorientation in Liquid
Kook Joe Shin Korean Chemical Society 1993 Bulletin of the Korean Chemical Society Vol.14 No.1
Molecular reorientation of oblate symmetric top molecules in the presence of internal rotation is investigated and an analytic expression for the overall reorientational correlation time is obtained. The overall reorientation of the symmetric top is treated by the anisotropic rotational diffusion and the internal rotation is analyzed by employing a model which describes jumps between several discrete states with different lifetimes. The lifetimes thus obtained can be compared with the internal angular momentum correlation time which appears when the internal rotation is treated by a modified extended rotational diffusion model.
Shin, Kook-Joe Shin Korean Chemical Society 1983 Bulletin of the Korean Chemical Society Vol.4 No.5
Molecular reorientation of oblate symmetric top molecules with internal rotation is investigated theoretically and an analytic expression for the overall reorientational correlation time in terms of the internal angular momentum correlation time is derived. This expression is quite different from the expression for prolate symmetric top molecules but reduces to the same expression in the spherical top limit. Fast internal rotation is treated by a modified version of the extended rotational diffusion while the bulky symmetric top mainbody is treated by the rotational diffusion model.
Study of Diffusion-Controlled Processes. Potential Shape Dependence in One-dimension
Shin, Seok-Min,Shin, Kook-Joe Korean Chemical Society 1987 Bulletin of the Korean Chemical Society Vol.8 No.2
The Smoluchowski equations with a linear and a parabolic potentials in one-dimensional case are solved for the reflecting boundary condition. Analytic expressions for the long-time behaviors of the remaining probabilities are obtained. These results, together with the previous result for a step potential, show the dependence of the desorption process on the form of potential. The effect of the radiation boundary condition is also investigated for three types of potentials.
Shin, Seok-Min,Shin, Kook-Joe Korean Chemical Society 1986 Bulletin of the Korean Chemical Society Vol.7 No.4
A nonlinear analysis is presented for the treatment of fluctuations near the critical point in the presence of diffusion in the Schlogl models. The two time scaling method is used to obtain an evolution equation for the amplitude of fluctuations. It is shown that the fluctuations decay to zero in the stable region and they are enhanced to a finite value as time goes to infinity in the unstable region.
Kinetic Theory for Chemical Reactions in Liquids
신국조,Kook Joe Shin Korean Chemical Society 1981 대한화학회지 Vol.25 No.5
용액중에서 화학반응을 설명하기 위하여 한개의 대표적인 입자의 반복적 충돌현상까지 고려한 동역학적인 이론을 경구모델을 사용하여 연구하였다. 반응성을 지닌 대표적인 입자의 상공간 밀도의 시간상관함수가 만족시키는 동역학방정식을 유도하였고 이로부터 비활성 용매 S중에서 일어나는 A + B ${\rightleftharpoons$ C + D 형태의 가역반응에 관계되는 반응속도 계수의 인자를 투영연산자방법으로 구하였다. A test particle kinetic theory for reaction dynamics in liquids is presented at the repeated ring collision level for the hard sphere model. A kinetic equation for the equilibrium time correlation function of the reactive test particle phase space density is derived and the rate kernel expression for the reversible chemical reaction of the type A +B ${\rightleftharpoons$ C + D in the presence of inert solvent S is obtained by the projection operator method.
Relation Between the Repulsive Interaction and the Overlap of the Electron Densities$^\dag$
Heo, Hoon,Shin, Kook-Joe,Kim, Yung-Sik Korean Chemical Society 1989 Bulletin of the Korean Chemical Society Vol.10 No.3
The relations between the repulsive interactions and the electron density overlaps are investigated for various closed shell-closed shell pairs, including the systems containing alkali and halide ions. It is found that the repulsive interaction($V_{rep}$) depends on the overlap of the electron density($S_{\rho}$) according to a simple exponential relation, $V_{rep}$ = $As_{\rho}\;^{\alpha}$. Furthermore, for most of the closed shell systems the $\alpha$ values are near unity and the A values do not vary much. The same tests are also performed for the open shell-closed shell, and the open shell-open shell pairs. Although the results for these systems also show exponential dependences of the repulsive interactions on the density overlaps, the details of the dependence differ greatly from those for the closed shell systems and also vary widely from one individual system to another.
Kim, Eun-Mi,Shin, Kook-Joe Korean Chemical Society 1989 Bulletin of the Korean Chemical Society Vol.10 No.5
Molecular reorientation of oblate symmetric top molecules in the presence of internal rotation is investigated and an analytic expression for the spin-rotational relaxation rate of a nucleus attached to the internal rotor is obtained as a function of the internal angular momentum correlation time. The overall reorientation of the symmetric top is treated by the anisotropic rotational diffusion and the internal rotation is assumed to undergo modified extended rotational diffusion. The result is compared with the previous work for the prolate symmetric top molecule and it is shown that both results reduce to the same expression in the spherical top limit.
Song, Nam-Woong,Shin, Kook-Joe,Lee, Sang-Youb,Jung, Kyung-Hoon,Choo, Kwang-Yul,Kim, Seong-Keun Korean Chemical Society 1991 Bulletin of the Korean Chemical Society Vol.12 No.6
The effect of intermolecular collisions in the infrared multiphoton dissociation (IRMPD) of difluorochloromethane was investigated using He, Ar, and $N_2$ as buffer gases. The reaction probability for IRMPD of difluorochloromethane was measured as a function of laser fluence and the buffer gas pressure under unfocused beam geometry. It was observed that the reaction probability was initially enhanced with the increase of buffer gas pressure up to about 20 torr, but showed a decline at higher pressures. The reaction probability increases monotonically with the laser fluence, but the rate of increase diminishes at higher fluences. An attempt was made to simulate the experimental results by the method of energy grained master equation (EGME). From the parameters that fit the experimental data, the average energy loss per collision, $<{\Delta}E>_d$, was estimated for the He, Ar, and $N_2$ buffer gases.
Wan-In Lee,Kook-Joe Shin,Myung-Soo Kim Korean Chemical Society 1983 Bulletin of the Korean Chemical Society Vol.4 No.1
Anisotropic rotation of C$_{6}$F$_{6}$ in neat liquid is investigated by the analysis of the ν$_{1}$ and ν$_{15}$ (both C-F stretching) bands of Raman spectrum and diffusion constants for the spinning (D$_{II}$) and tumbling (D$_{⊥}$) motions are obtained by the rotational dffusion theory. The same analysis is also carried out for the ν$_{2}$ and ν$_{16}$ (both C-C stretching) bands and both results are compared with the results obtained for benzene in neat liquid. The results show that the reorientation of C$_{6}$F$_{6}$ is highly anisotropic and the anisotropy is greater for C$_{6}$F$_{6}$ than benzene. This is due to the fact that the spinning rate is about the same but the tumbling rate is sharply reduced for C$_{6}$F$_{6}$.