• Bulletin of the Korean Chemical Society
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• 제32권12호
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• pp.4210-4214
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• 2011

Quasiclassical trajectory (QCT) calculations of Ne + ${H_2}^+$ reaction have been carried out on the adiabatic potential energy surface of the ground state $1^2$ A'. The reaction probability of the title reaction for J = 0 has been calculated, and the QCT result is consistent with the previous quantum mechanical wave packet result. Quasiclassical trajectory calculations of the four polarization-dependent differential cross sections have been carried out in the center of mass (CM) frame. The P(${\theta}_r$), P(${\phi}_r$) and P(${\theta}_r$, ${\phi}_r$) distributions, the k-k'-j' correlation and the angular distribution of product rotational vectors are presented in the form of polar plots. Due to the well in $1^2$ A' PES, the reagent vibrational excitation has greater influence on the polarization of the product rotational angular momentum vectors j' than the collision energy.

• Bulletin of the Korean Chemical Society
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• 제27권12호
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• pp.1976-1980
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• 2006

We have calculated the reaction probability and the reaction cross-section of the $N(^4S)+O_2(X^3\sum_{g}^{-})\;\rightarrow\;NO(X^2\Pi)+O(^3P)$ reaction by the quasiclassical trajectory method with the 6th-order explicit symplectic algorithm, based on a new ground potential energy surface. The advantage of the 6th-order explicit symplectic algorithm, conserving both the total energy and the total angular momentum of the reaction system during the numerical integration of canonical equations, has firstly analyzed in this work, which make the calculation of the reaction probability more reliable. The variation of the reaction probability with the impact parameter and the influence of the relative translational energy on the reaction cross-section of the reaction have been discussed in detail. And the fact is found by the comparison that the reaction probability and the reaction cross-section of the reaction estimated in this work are more reasonable than the theoretical ones determined by Gilibert et al.

• Bulletin of the Korean Chemical Society
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• 제31권10호
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• pp.2841-2848
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• 2010

Quasiclassical trajectory (QCT) method has been used to investigate stereodynamics information of the reaction $O(^1D)+H_2{\rightarrow}\;OH$+H on the DK (Dobbyn and Knowles) potential energy surface (PES) at a collision energy of 23.06 kcal/mol, with the initial quantum state of reactant $H_2$ being set for v = 0 (vibration quantum number) and j = 0-5 (rotation quantum number). The PDDCSs (polarization dependent differential cross sections) and the distributions of P($\theta_r$), P($\phi_r$), P($\theta_r$, $\phi_r$) have been presented in this work. The results demonstrate that the products are both forward and backward scattered. As j increases, the backward scattering becomes weaker while the forward scattering becomes slightly stronger. The distribution of P($\theta_r$) indicates that the product rotational angular momentum j' tends to align along the direction perpendicular to the reagent relative velocity vector k, but this kind of product alignment is found to be rather insensitive to j. Furthermore, the distribution of P($\phi_r$) indicates that the rotational angular momentum vector of the OH product is preferentially oriented along the positive direction of y-axis, and such product orientation becomes stronger with increasing j.

• Bulletin of the Korean Chemical Society
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• 제19권6호
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• pp.634-641
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• 1998

Quasiclassical trajectory calculations were carried out for the reactions of $H+H_2$ (V=O, J=O) and its isotope variants on the Siegbahn-Liu-Truhlar-Horowitz potential energy surface for the relative energies E between 6 and 150 kcal/mol. The goal of the work was to understand the inter- and intramolecular isotope effects. We examine the relative motion of reactants during the collision using the method of analysis that monitors the intermolecular properties (internuclear distances, geometry of reactants, and final product). As in other works, we find that the heavier the incoming atom is, the greater the reaction cross section is at the same collision energy. Using the method of analysis we prove that the intermolecular isotope effect is contributed mainly by differences in reorientation due to the different reduced masses. We show that above E=30 kcal/mol recrossing also contributes to the intermolecular isotope effect. For the intramolecular isotope effect in the reactions of H+HD and T+HD, we reach the same conclusions as in the systems of $O(^3P)+HD$, F+HD, and Cl+HD. That is, the intramolecular isotope effect below E=150 kcal/mol is contributed by reorientation, recrossing, and knockout type reactions.

• 대한화학회지
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• 제47권3호
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• pp.191-198
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• 2003

Pairwise Energy Model(PEM)은 A+BC$\{leftrightarrow}$AB+C(여기서 B와 C는 수소의 동위원소)반응의 반응 cross section은 A와 B사이의 pairwise energy Es에만 의존 한다고 가정한다. PEM은 지금까지 $O(^3P)+HD,\;Ar^++(H_2,\;D_2,및\;HD)$등 여러 반응에 대한 동위원소 효과를 이론적으로 설명하는데 이용되어 왔다. 본 논문에서는 quasiclassical trajectory 방법을 이용하여 $Cl+H_2$와 Cl+HD 반응을 계산하였고 높은 충돌에너지에서 이들 반응들의 결과를 PEM을 이용하여 잘 설명할 수 있었다. PEM을 이용하여 $Cl+H_2$ 반응의 cross section 값으로부터 높은 충돌에너지에서 Cl+HD 반응의 동위원소 효과를 정확히 예측할 수 있었다. 이러한 이유를 설명하기 위하여 생성물의 내부에너지 분포도 $P(E_{int})$를 조사 했다. 생성물의 내부에너지 분포도 $P(E_{int})$는 고정된 충돌에너지 E에서 동위원소 조합에 따라 다르지만 고정된 Es 값에서는 동위원소 조합에 대해서도 근사적으로 같다. 이것이 바로 PEM으로 이들 반응을 잘 설명해 줄 수 있는 이유이다. 여기서 도출된 결론은 높은 충돌에너지에서 여러 A+BC 반응에 또한 적용될 수 있을 것이다.

• Bulletin of the Korean Chemical Society
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• 제23권2호
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• pp.229-240
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• 2002

Quantum mechanical calculation is performed for the $O(^1D)$ + HCl ${\rightarrow}$OH + Cl reaction using Reactive Infinite Order Sudden Approximation. Shifting approximation is also employed for the l ${\neq}$ 0 partial wave contributions. Various dynamical quantities are calculated and compared with available experimental results and quasiclassical trajectory results. Vibrational distributions agree well with experimental results i.e. product states mostly populated at $v_f$ = 3, 4. Our results also show small peak at $v_f$ = 0, which indicates bimodal vibrational distribution. The results show two significant broad peaks in ${\gamma}_i$ dependence of the cross section, one is at ${\gamma}_i$ = $15^{\circ}-35^{\circ}$ and the another is at ${\gamma}_i$= $55^{\circ}-75^{\circ}$ which can be explained as steric effects. At smaller gi, the distribution is peaked only at higher state ($v_f$ = 3, 4) while at the larger gi, both lower state ($v_f$ = 0) and higher state ($v_f$ = 3, 4) are significantly populated. Such two competing contributions (smaller and larger ${\gamma}_i$) result in the bimodal distribution. From these points we suggest two mechanisms underlying in current reaction system: one is that reaction occurs in a direct way, while the another is that reaction occurs in a indirect way.