Time-dependent wave packet studies on the Cl plus HCl hydrogen exchange reaction

Vissers GWM; McCoy AB

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Time-dependent wave packet studies on the Cl plus HCl hydrogen exchange reaction

机译：Cl + HCl氢交换反应的时变波包研究

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The initiation of the hydrogen exchange reaction Cl(P-2) + HCl -> ClH + Cl(P-2) by excitation of the HCl molecular stretch to v = 2 is studied for total angular momentum quantum number J = 1/2 and both even and odd parity. The calculations were performed using a time-dependent propagation from an initial quasi-bound state and employed all three relevant potential energy surfaces and the nonadiabatic couplings between them. Coriolis and spin-orbit coupling were also taken into account. The electronic and HCl rotational distributions of the products in both dissociation channels are analyzed, and the results are interpreted using features of the potential energy surfaces.

机译：研究了总角动量量子数J = 1/2时，通过将HCl分子拉伸激发至v = 2引发氢交换反应Cl（P-2）+ HCl-> ClH + Cl（P-2）。偶数和奇数奇偶校验。使用从初始准束缚状态开始的随时间变化的传播进行计算，并使用所有三个相关势能面以及它们之间的非绝热耦合。还考虑了科里奥利和自旋轨道耦合。分析了两个解离通道中产物的电子和HCl旋转分布，并使用势能面的特征解释了结果。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第18期|共4页
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Vissers GWM; McCoy AB;
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正文语种 eng
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POTENTIAL-ENERGY SURFACES; CO REACTANT COMPLEX; ORBITAL ANGULAR-MOMENTUM; DER-WAALS COMPLEXES; QUANTUM SCATTERING; INFRARED-SPECTROSCOPY; BOUND-STATES; THEORETICAL CHARACTERIZATION; OH; TRANSITION;

机译：势能表面;CO反应物;轨道角动量;瓦尔斯络合物;量子散射;红外光谱;结合态;理论表征;OH;过渡;

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1. Time-dependent wave packet studies on the Cl plus HCl hydrogen exchange reaction [J] . Vissers GWM, McCoy AB The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2006,第18期

机译：Cl + HCl氢交换反应的时变波包研究
2. Time-dependent quantum wave packet studies of the F+HCL and F+DCI reactions [J] . Ben-Hui Yang, Ke-Li Han, BI-Yu Tang, The Journal of Chemical Physics . 2000,第22期

机译：F + HCL和F + DCI反应的时变量子波包研究
3. Modified potential energy surface and time-dependent wave packet dynamics study for Cl + CH4 -> HCl + CH3 reaction [J] . Yang MY, Yang CL, Chen LZ, Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature . 2008,第1a3期

机译：Cl + CH4-> HCl + CH3反应的修正势能面和随时间变化的波包动力学研究
4. Flash photolysis/tunable diode laser absorption spectroscopy studies of HCl as a product of the reactions: Cl + C2H6 and Cl + CH3CHO [C] . Carla S. Kegley-Owen, Univ. of Colorado/Boulder, Boulder, Application of Tunable Diode and Other Infrared Sources for Atmospheric Studies and Industrial Process Monitoring . 1996

机译：闪蒸光解/可调谐二极管激光吸收光谱研究以下反应产物HCl：Cl + C2H6和Cl + CH3CHO
5. Application of the electron nuclear dynamics method to hydrogen abstraction and exchange reactions of hydrogen + HOD and deuterium + ammonium ion. [D] . Coutinho Neto, Mauricio Domingues. 2001

机译：电子核动力学方法在氢+ HOD与氘+铵离子的夺氢和交换反应中的应用。
6. Accurate quantum wave packet calculations for the F + HCl → Cl + HF reaction on the ground 12A′ potential energy surface [O] . Niyazi Bulut, Jacek Kłos, Millard H. Alexander -1

机译：地面12A势能面上F + HCl→Cl + HF反应的精确量子波包计算
7. Time-Dependent Wave Packet Quantum and Quasi-Classical Trajectory Study of He + H2 +, D2+ → HeH+ + H, HeD+ + D Reaction on an Accurate FCI Potential Energy Surface [O] . 赵娟, YiLuo 2012

机译：Time-Dependent Wave packet Quantum and Quasi-Classical Trajectory study of He + H2 +, D2+ → HeH+ + H, HeD+ + D Reaction on an accurate FCI potential Energy surface
8. Time-Dependent Wave Packet Quantum Scattering Study of the Reaction HD+(v=0-3;jo=1) + He --> HeH+(HeD+) + D(H) [R] . Tang, X., Houchins, C., Lau, K., 2007

机译：时间依赖波包量子散射研究反应HD +（v = 0-3; jo = 1）+ He-> HeH +（He D +）+ D（H）

Time-dependent wave packet studies on the Cl plus HCl hydrogen exchange reaction

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