Anharmonic Quasiclassical Barrier Sampings in Trajectory Calculations and Their Influence on the Computed Product Energy Distributions

Emilio Martinez-Nunez; Saulo A.Vazqeuz

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Anharmonic Quasiclassical Barrier Sampings in Trajectory Calculations and Their Influence on the Computed Product Energy Distributions

机译：弹道计算中的非谐拟经典势垒及其对计算产物能量分布的影响

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Harmonic and anharmonic quasiclassical barrier samplings were used in classical dynamics simulations to evaluate product energ distributiosn (PEDs).The results obtained for the CH dissociation in the methanethiol cation (CH_3SH~+->CH_2SH~+ + H) show that the PEDs are changed under inclusion of anharmaonicity in the initial conditions.Both the vibrational energy content at the transition sate and the energy in the transitional modes are important to explain the differences found in the PEDs.Discrepancies between the PEDs obtained for trajectories initiated at the barrier and those initiated at the reactant were found and explained on the basis of dynamical phase space bottlenecks,which make the pahse space density not unifrom for t not=0.

机译：在经典动力学模拟中使用谐波和非谐准经典屏障采样来评估产物能分布（PED）。甲烷硫醇阳离子（CH_3SH〜+-> CH_2SH〜+ + H）中CH离解的结果表明PED发生了变化过渡状态下的振动能量含量和过渡模式下的能量对于解释PED中的差异都很重要。在障碍物起始的轨迹获得的PED与起始的轨迹获得的PED之间的差异在反应相的动态相空间瓶颈的基础上找到并解释了反应物的“相”，这使t的tah = 0时的空间相密度不一致。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2001年第20期|共6页
作者
Emilio Martinez-Nunez; Saulo A.Vazqeuz;
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中图分类物理化学（理论化学）、化学物理学;
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1. Anharmonic Quasiclassical Barrier Sampings in Trajectory Calculations and Their Influence on the Computed Product Energy Distributions [J] . Emilio Martinez-Nunez, Saulo A.Vazqeuz The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第20期

机译：弹道计算中的非谐拟经典势垒及其对计算产物能量分布的影响
2. Quasiclassical trajectory calculations on the photodissociation of CF2CHCl at 193 nm: Product energy distributions for the HF and HCl eliminations [J] . Martinez-Nunez E, Vazquez S The Journal of Chemical Physics . 2005,第10期

机译：CF2CHCl在193 nm处光解的准经典轨迹计算：消除HF和HCl的产物能量分布
3. Quasiclassical trajectory calculations on the photodissociation of CF_2CHCI at 193 nm:Product energy distributions for the HF and HCI eliminations [J] . Emilio Martfnez-Nunez, Saulo Vazquez The Journal of Chemical Physics . 2005,第10期

机译：CF_2CHCI在193 nm处光解的准经典轨迹计算：消除HF和HCI的产物能量分布
4. Quasiclassical Trajectory Calculations of Stereodynamics and Product State Distributions in the Reaction of H with OCl [C] . Xian-Fang Yue, Victor Wei-Keh Chao(Wu), Jie Cheng International Conference on Chemical Engineering and Advanced Materials . 2013

机译：拟卡轨迹计算和OCL的反应中的立体动力学和产物状态分布
5. The measurement and calculation of nanodosimetric energy distributions for electrons and photons. [D] . Evans, Thomas Michael. 1997

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6. Radiotherapy treatment planning with contrast-enhanced computed tomography: feasibility of dual-energy virtual unenhanced imaging for improved dose calculations [O] . Sachiko Yamada, Takashi Ueguchi, Toshiyuki Ogata, 2014

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7. Dynamics of the N(4Su) + NO(X 2Π) → N2(X 1Σg+) + O(3Pg) atmospheric reaction on the 3A‘ ground potential energy surface. I. Analytical potential energy surface and preliminary quasiclassical trajectory calculations [O] . Miquel Gilibert, Antonio Aguilar, Miguel González, 1992

机译：N（4SU）+ NO（X2π）→N2（×1σg+）+ O（3pg）大气反应的动力学在3a'地电位能表面上。 I.分析潜在能量表面和初步拟拟质轨迹计算
8. Kinetics, Mechanistics,and Energy Transfer by the Quasiclassical Trajectory Analysis of Potential Energy Functions. [R] . hopper, darrel g. 1975

机译：能势函数的准经典轨迹分析的动力学，机械学和能量转移。

Anharmonic Quasiclassical Barrier Sampings in Trajectory Calculations and Their Influence on the Computed Product Energy Distributions

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