Mixed Quantum-Classical Reaction Path Dynamics of HCl Elimination from Chloroethane

Landon L. Bladow; Christopher J. Stopera; W. David Thweatt; Michael Page

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Mixed Quantum-Classical Reaction Path Dynamics of HCl Elimination from Chloroethane

机译：从氯乙烷中消除HCl的混合量子经典反应路径动力学

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The dynamics of four-centered HCl elimination from chloroethane are studied using a mixed quantum-classical method based on a reaction path Hamiltonian. Both the structural details of the reaction and the partitioning of the exit-channel potential energy to the products are analyzed. The minimum energy path was calculated at the B3LYP/6-311++G(2d,2p) level of theory, which was followed by energy-partitioning dynamics computations. Selective vibrational excitation of the HCl product was observed, leading to a vibrational state distribution in good agreement with experiment. Differences between HCl elimination from C2H5Cl and HF elimination from C2H5F, particularly in the ethylene fragment, were observed and are discussed.

机译：使用基于反应路径哈密顿量的混合量子经典方法研究了从氯乙烷中去除四中心HCl的动力学。分析了反应的结构细节和出口通道势能向产物的分配。在B3LYP / 6-311 ++ G（2d，2p）的理论水平上计算了最小能量路径，然后进行了能量分配动力学计算。观察到HCl产物的选择性振动激发，导致振动状态分布与实验良好吻合。观察到并讨论了从C2H5Cl去除HCl和从C2H5F去除HF之间的差异，特别是在乙烯片段中。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2010年第12期|共9页
作者
Landon L. Bladow; Christopher J. Stopera; W. David Thweatt; Michael Page;
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正文语种 eng
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关键词
Reaction Path; Elimination; Dynamics;

机译：反应路径消除动态;

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1. Mixed Quantum-Classical Reaction Path Dynamics of HCl Elimination from Chloroethane [J] . Landon L. Bladow, Christopher J. Stopera, W. David Thweatt, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2010,第12期

机译：从氯乙烷中消除HCl的混合量子经典反应路径动力学
2. Mixed Quantum-Classical Reaction Path Dynamics of C2H5F→ C2H4 + HF [J] . Christopher J. Stopera, Landon L. Bladow, W. David Thweatt The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第46期

机译：C2H5F→C2H4 + HF的混合量子经典反应路径动力学
3. New insights into the nonadiabatic state population dynamics of model proton-coupled electron transfer reactions from the mixed quantum-classical Liouville approach [J] . Shakib Farnaz A., Hanna Gabriel The Journal of Chemical Physics . 2016,第2期

机译：混合量子经典Liouville方法对质子耦合电子转移反应的非绝热态种群动力学的新见解
4. Using Multi-State Transition Filtering to Improve the Accuracy of Expectation Values via Mixed Quantum-Classical Liouville Dynamics [C] . David DellAngelo, Gabriel Hanna International Conference of Computational Methods in Sciences and Engineering . 2016

机译：利用多态转换滤波通过混合量子古典的Liouville Dynamics提高期望值的准确性
5. Quantum and mixed quantum-classical dynamics studies of chemical reactions and biological system. [D] . Wang, Mingliang. 2003

机译：化学反应和生物系统的量子和混合量子经典动力学研究。
6. The dynamical study of O(1D) + HCl(v = 0 j = 0) reaction at hyperthermal collision energies [O] . Meihua Ge, Huan Yang, Yujun Zheng 2013

机译：O（1D）+ HCl（v = 0j = 0）在高温碰撞能量下的动力学研究
7. Path integral formulation for quantum nonadiabatic dynamics and the mixed quantum-classical limit [O] . Krishna, V 2007

机译：量子非绝热动力学的路径积分公式和混合的量子经典极限
8. Dynamic Simulation of Mixed Quantum-Classical Systems. [R] . Kalia, R. K., Vashishta, P., De Leeuw, S. W., 1989

机译：混合量子经典系统的动态模拟。

Mixed Quantum-Classical Reaction Path Dynamics of HCl Elimination from Chloroethane

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