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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Mode-Specific Quasiclassical Dynamics of the F- + CH3I S(N)2 and Proton-Transfer Reactions
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Mode-Specific Quasiclassical Dynamics of the F- + CH3I S(N)2 and Proton-Transfer Reactions

机译：F-+ CH3i S（n）2和质子转移反应的模式特异性拟碱性动力学

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摘要

Mode-specific quasiclassical trajectory computations are performed for the F- + CH3I(v(k) = 0, 1) S(N)2 and proton-transfer reactions at nine different collision energies in the range of 1.0-35.3 kcal/mol using a full-dimensional high-level ab initio analytical potential energy surface with ground state and excited CI stretching (v(3)), CH3 rocking (v(6)), CH3 umbrella (v(2)), CH3 deformation (v(5)), CH symmetric stretching (v(1)), and CH asymmetric stretching (v(4)) initial vibrational modes. Millions of trajectories provide statistically definitive mode-specific cross sections, opacity functions, scattering angle distributions, and product internal energy distributions. The excitation functions reveal slight vibrational S(N)2 inversion inhibition/enhancement at low/high collision energies (E-coll), whereas large decaying-with-E-coll vibrational enhancement effects for the S(N)2 retention (double inversion) and proton-transfer channels. The most efficient vibrational enhancement is found by exciting the CI stretching (high E-coll) for S(N)2 inversion and the CH stretching modes (low E-coll) for double inversion and proton transfer. Mode-specific effects do not show up in the scattering angle distributions and do blue-shift the hot/cold S(N)2/proton-transfer product internal energies.
机译：针对F-+ CH3I（V（k）= 0,1）S（n）2和在九个不同碰撞能量的质子转移反应的情况下进行多种拟旋属轨迹计算，其范围为1.0-35.3 kcal / mol。使用具有接地状态和励磁CI拉伸的全维高级AB Initio分析潜在能量表面（V（3）），CH3摇摆（V（6）），CH3伞（V（2）），CH3变形（V（ 5）），CH对称拉伸（V（1））和CH不对称拉伸（V（4））初始振动模式。数百万轨迹提供统计最终的模式特定的横截面，不透明度功能，散射角度分布和产品内部能量分布。激励功能揭示了低/高碰撞能量（E-COLL）的轻微振动S（n）反转抑制/增强，而S（n）2保留的大衰减 - e-coll振动增强效应（双重反转）和质子转移通道。通过激发S（n）2反转和CH拉伸模式（低E-Coll）的CI拉伸（高E-Coll）来发现最有效的振动增强，用于双反转和质子转移。模式特定效果不会出现在散射角度分布中，并进行蓝色移位热/冷S（n）2 /质子转印产品内部能量。

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