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이종백,장경순,문경환,김유항,Lee, Jong Baek,Jang, Gyeong Sun,Mun, Gyeong Hwan,Kim, Yu Hang Korean Chemical Society 2001 Bulletin of the Korean Chemical Society Vol.22 No.8
The reaction of gas-phase atomic bromine with highly covered chemisorbed hydrogen atoms on a silicon surface is studied by use of the classical trajectory approach. It is found that the major reaction is the formation of HBr(g), and it proceeds th rough two modes, that is, direct Eley-Rideal and hot-atom mechanism. The HBr formation reaction takes place on a picosecond time scale with most of the reaction exothermicity depositing in the product vibration and translation. The adsorption of Br(g) on the surface is the second most efficient reaction pathway. The total reaction cross sections are $2.53{\AA}2$ for the HBr formation and $2.32{\AA}2$ for the adsorption of Br(g) at gas temperature 1500 K and surface temperature 300 K.
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Formation of Complex XeHCl+ in the Xe+ + HCl Collision
이종백,김유항,Hyung Kyu Shin 대한화학회 2008 Bulletin of the Korean Chemical Society Vol.29 No.4
The formation of complex XeHCl+ in the collision-induced reaction of Xe+ with HCl has been studied by use of classical dynamics procedures using the London-Eyring-Polanyi-Sato empirical potential energy surfaces. A small fraction of trajectories on the Xe+ + HCl and Xe + HCl+ surfaces lead to the formation of complex XeHCl+ with life-times of 1-2 ps which is long enough to survive many rotations before redissociating back to the reactant state. The formation of complex XeHCl+ occurs mainly from collision angle of Θ = 45˚.
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o-클로로톨루엔과 질소 분자의 충돌 시 에너지 전달과 결합 해리에 대한 연구
이종백,강지현,김성돈,윤도협,조가영,이상권 한국과학영재교육학회 2017 과학영재교육 Vol.9 No.3
This study is based on Research and Education (R&E) project in Goksung high school. Energy flow and C–H and C–Cl bond dissociations in o-chlorotoluene(OCT) in collision with N2 is studied using classical trajectory procedures. The energy loss by the vibrationally excited OCT is small, but it increases with increasing total vibrational energy content ET of OCT between 5,000cm-1 and 30,000cm-1. Intermolecular energy transfer occurs mainly through vibration-translation(V–T) and vibration-vibration(V–V) pathways. The intramolecular energy flow between C–H and C–Cl stretching vibration in highly excited OCT (60000 – 60300 cm-1 ) leads to bond dissociation. The probabilities of C–H and C–Cl bond dissociation are 10-5~10-1 and increase exponentially with increasing vibrational excitation of OCT. On the other hand, the dissociation time of C-Cl bond is longer than that of C-Hmethylbond. 이 연구는 곡성고에서 진행하는 Research & Education (R&E) 과제로 수행되었다. o-클로로톨루엔(OCT) 과 질소 분자가 충돌 시 에너지 전달과 C-H 및 C-Cl 결합해리를 고전 궤적 과정을 통해 연구하였다. 진동적으로 들뜬 OCT 분자의 에너지 감소는 적었지만, OCT 의 총에너지량(ET) 5,000cm-1 ~ 30,000cm-1 사이에서 ET가 증가함에 따라 점차로 증가하였다. 분자 간 에너지 전달은 주로 진동-병진(V–T) 과 진동-진동(V–V) 전달 경로를 통해 일어났다. OCT의 에너지가 높게 들뜬 영역 (60,000 – 60,300 cm-1)에서는 C-H 와 C-Cl 신축 진동 사이의 분자내 에너지 전달을 통해 각 결합의 해리가 일어나게 된다. C-H 와 C-Cl 결합의 해리 확률은 10-5~10-1 정도이며, OCT의 진동 에너지가 증가함에 따라 확률도 지수적으로 증가하였다. 또한 C-Cl결합의 해리 반응 시간이 C-Hmethyl 결합의 해리 반응 시간보다 더 길게 나타났다.
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Vibrational Energy Transfer in a Water Chain
이종백,김유항,Hyung Kyu Shin 대한화학회 2020 Bulletin of the Korean Chemical Society Vol.41 No.1
Vibrational energy transfer through hydrogen bonding in water chains is a fast and efficient process. The chain consisting of 10 water molecules and a ground-state nitric oxide at the end is collisionally excited by another nitric oxide molecule with an excess vibrational energy corresponding to in the v = 1 state from the other end, where the energy transfer proceeds through the hydrogen bonds. Energy transfer from the impact site to the end of chain occurs in a picosecond time scale, taking a subpicosecond over single hydrogen bond. The energy transfer pathway is a sequence of the initial OH-stretching excitation on the impact to the OH bending overtone mode and then to the bound nitric oxide through a series of low-frequency intermolecular vibrational states. More than 80% of the initial OH-stretching excitation passes through the hydrogen bonds and deposits in the bound nitric oxide at the end of the chain. In the majority of trajectories, energy passing through the N?H bond at the terminal site leads to its subsequent bond rupture, thus producing a vibrationally excited nitric oxide in the region remote from the initial impact site.
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Temperature Dependence of the Reaction HCl?+?OH?→?Cl?+?H2O between 140 and 1100?K
이종백,김도환 대한화학회 2019 Bulletin of the Korean Chemical Society Vol.40 No.2
Temperature dependence of the molecule-radical reaction HCl?+?OH ? Cl?+?H2O at temperatures between 140 and 1100?K is studied using a quasiclassical trajectory method. Potential energy surfaces are formulated using pair-wise additive two-body, nonadditive three-body, and four-body analytic forms and long-range interactions. At temperatures above 300?K, the reaction occurs by direct collisions and the calculated rate constant fits the Arrhenius equation kdir = 4.85?? 10?12 exp.(?631?± 10/T) cm3/molecule/s. At temperatures below 300?K, the reaction is driven by an attractive potential and occurs through the formation of a ClH?OH collision complex, which is sufficiently long-lived to enhance quantum mechanical tunneling of the H atoms. The sum of the direct and complex-mode reaction rates effectively describes the reaction occurring at temperatures in the 140?1100?K temperature range.
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