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Simultaneous Vibrational and Rotational Transitions in HF + Ar
신형규,Hyung Kyu Shin Korean Chemical Society 1974 대한화학회지 Vol.18 No.1
HF의 振動的 1${\rightarrow}$0 遷移過程에 回轉運動이 重要한 影響을 미친다는 問題를 半古典的 三次元方法으로 硏究하였다. HF의 振動 energy의 大部分이 回轉運動으로 移轉되는 것을 理論的으로 祥細히 計算하였다. 振動 energy가 竝進運動으로 移轉한다는 從來의 理論으로는 HF의 振動的 relaxation 過程을 設明할 수 없음을 指摘하였다. The importance of rotational transitions in the vibrational deexcitation of HF(1${\rightarrow}$0) in HF+Ar collisions has been investigated by a semiclassical three-dimensional approach. Because of the inclusion of rotational transitions, this study gives vibrational transition probabilities which are very large compared to results of conventional vibration-to-translation energy transfer theories. Currently available experimental studies suggest that this effect is important and has to be included in rigorous calculations.
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Collision-Induced Light Scattering. Relation Between Spectral Shape and Molecular Interaction
신형규,Hyung Kyu Shin Korean Chemical Society 1973 대한화학회지 Vol.17 No.4
분자 혹은 원자간의 충돌에 의한 light scattering의 강도를 계산하는 이론식을 유도하였다. Argon을 예로하여 적은 진동수 shift에 나타나는 좁은 분광 band는 원자간의 장거리 효과가 이방성에 미치는 영향에 의한 것이고 큰 진동수 shift에서의 넓은 분광 band는 단거리 효과에 의한 것임을 지적하였다. An analytic expression for the intensity of collision-induced light scattering obstained by introducing both short-range and long-range effects on the induced anisotropy. By taking argon as a specific example, it is shown that a narrow band at small frequency shifts is caused by long-range effects, while a broad band in the far wing of the spectrum is due to short-range effects. The overall intensity is a synthesis of these two bands and does not follow a simple exponential form. As temperature increases, the intensity at large frequency shifts increases makedly, while at small frequency shifts it changes little.
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김유항,신형규,Kim Yoo Hang,Hyung Kyu Shin Korean Chemical Society 1975 대한화학회지 Vol.19 No.5
直線 衝突모형을 써서 三原子 置換反應 $A+B-C{\to}A-B+C$의 反應確率을 全體 에너지의 函數로 計算하였다. 使用한 포텐셜 에너지 亦是 極히 單純한 理想的인 것이다. 세原子의 質量이 모두 같은 경우에 대하여 數値로 結果를 얻어서 더욱 더 간단한 모형을 쓴 다른 硏究者들의 結果와 比較하여 定性的으로 더 나음을 알았다. An idealized linear collision model has been employed to calculate the reaction probabilities for the three-atom rearrangement reaction $A+B-C{\to}A-B+C$. Potential energy surface used is also a highly idealized one with constant values. Numerical results were obtained for the system in which the atomic masses of all three atoms are the same. Potentials were varied to see the effect of the magnitude of the opposing potential barrier on the reaction probabilities. Results obtained were compared with those obtained using different models.
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Direct Non-stepwise Multiple Quantum Excitations in Translation-Vibration Energy Transfer
김유항,신형규,Yoo Hang Kim,Hyung Kyu Shin Korean Chemical Society 1976 대한화학회지 Vol.20 No.2
竝進-振動에너지 變換에 있어서 中間에너지 準位를 거치지 않는 直接勵起가 多量子 振動천이에 미치는 영향을 理論的으로 조사하였다. 衝突 모형은 直線 충돌이며, 分子間의 포텐셜은 指數函數型의 것을 振動좌표(q)로 전개하고 四次項 $(q^4)$까지 包含시켜 사용하였다. $q^2$, $q^3$, $q^4$를 포함시켰을 때의 천이 확률 $(P_{m{\rightarrow}n})$에 對한 一般式을 各各 유도하고, 몇개의 충돌계에 대하여 그 값들을 계산하였다.結果를 線型化시킨 포텐셜(q)을 사용한 경우의 結果와 比較하고 直按 多量子 振動遷移가 重要한 役割을 하게 되는 條件 파라미터 ${\nalpha}$ 및 m과 관련시켜 제시하였다. Effects of direct multiple quantum excitations in vibrational energy transfer were investigated. Vibrational transition probabilities for 0${\rightarrow}$2, 0${\rightarrow}$3, and 0${\rightarrow}$4 excitations were explicitly formulated including both direct 0→n excitations and stepwise single quantum processes. For the formulation the perturbing force was derived from the exponential potential including terms up to fourth order in the vibrational amplitude. The head-on collinear collision model between a harmonic oscillator and an incident particle was employed, and the formulation was based on the semiclassical approximation. Numerical results were obtained for five different collision systems (Ar${\cdots}$O-N, He${\cdots}$H-H, He${\cdots}$H-Cl, 5${\cdots}$1-2, 2${\cdots}$12-12). Comparison between the present results and those obtained using the linearized interaction potential showed that the overall effect of including the direct multiple quantum transition is to decrease the probabilities at low collision energies and to increase them at high energies. The present results were found to be significantly different from those obtained using the linearized potential for collision systems He${\cdots}$H-H, He${\cdots}$H-Cl, and 5${\cdots}$1-2. For systems Ar${\cdots}$O-N and 2${\cdots}$12-12 the differences were negligible.
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Dynamics of the Water Dimer + Nitric Oxide Collision
이종백,김유항,신형규 대한화학회 2017 Bulletin of the Korean Chemical Society Vol.38 No.2
Collision-induced intermolecular energy transfer and intramolecular vibrational redistribution in the collision of a water dimer and nitric oxide are studied by use of quasiclassical procedures. Intermolecular energy flow is shown to occur mainly through a direct-mode mechanism transferring relatively large amounts in strong collisions. About a quarter of the energy initially deposited in the dimer transfers to the ground state NO, while the rest redistributes among internal motions of the collision system. The main portion of initial energy deposited in the dimer redistributes in the stretches of the donor monomer through the 1:1 resonance followed by in the bend through the 1:2 resonance. Energy transfer from the excited NO to the ground-state dimer is equally efficient, transferring more than half the initial excitation to the donor monomer, the efficiency that is attributed to the internal modes operating as energy reservoirs. The hydrogen bond shares about 15% of the initial excitation stored in both dimer-to-NO and NO-to-dimer processes as a result of strong coupling of the hydrogen bond with the proton-donor OH bond of the monomer. A small fraction of collisions proceeds through a complex-mode mechanism and lead to NO dissociation, the dissociated O atom showing a propensity to form a new hydrogen bond.
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$H^{79}Br$과 $H^{81}Br$간의 진동 ${\to}$ 진동에너지 이동
이창순,김유항,신형규,Chang Soon Lee,Yoo Hang Kim,Hyung Kyu Shin Korean Chemical Society 1984 대한화학회지 Vol.28 No.6
공명 진동${\to}$진동 에너지 이동 과정, $H^{79}Br$(v = 1) + $H^{81}Br$(v = 0) ${\to}$ $H^{79}Br$(v = 0) + $H^{81}Br$(v = 1) + ${\Delta}E\;=\;0.38 cm^{-1}$에 대해 long-lived 충돌모형을 적용하여 에너지 이동 확률을 200 - 800K 범위에서 계산하였다. 계산된 확률은 온도가 상승함에 따라 감소하며 온도 의존성은 P ${\propto}\;T^{-1.8}$이었다. 또한 계산된 확률은 다른 이론들로부터 계산한 확률들 보다 알려져 있는 실험치와 더 잘 일치하였다. The long-lived collision model has been applied to the resonant vibration-vibration energy exchange process $H^{79}$Br(v = 1) + $H^{81}Br$(v = 0) ${\to}$ $H^{79}Br$(v = 0) + $H^{81}Br$(v = 1) + ${\Delta}E\;=\;0.38 cm^{-1}$ The energy exchange probabilities have been calculated over the temperature range from 200 to 800K. They show negative temperature dependence (P ${\propto}\;T^{-1.8}$) and agree with the available experimental data better than those calculated from other theories.
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