Initial Value Semiclassical Approaches to Reactive and non Reactive Transition Probabilities

机译：反应性和非反应性转移概率的初值半经典方法

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Semiclassical initial value representations (IVR) of the S matrix elements for state to state transitions provide a practical way for incorporating quantum mechanical effects into the classical estimate of the transition probability of elementary chemical processes. This semiclassi-cal IVR approach applies to the study of the reactive and non-reactive transitions in atom diatom collisions. As a case study the collinear H + Cl_2 reaction is considered.

机译：S矩阵元素从状态到状态跃迁的半经典初始值表示（IVR）提供了一种实用的方法，可将量子力学效应纳入基本化学过程跃迁概率的经典估计中。这种半经典的IVR方法适用于研究原子硅藻碰撞中的反应性和非反应性跃迁。作为案例研究，考虑了共线的H + Cl_2反应。

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《International Conference on Computational Science - ICCA 2003 Pt.2 Jun 2-4, 2003 Melbourne, Australia and St. Petersburg, Russia》|2003年|p.357-365|共9页
会议地点 Melbourne(AU) St. Petersburg(RU);Melbourne(AU) St. Petersburg(RU)
作者
N. Faginas Lago; A. Lagana;
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作者单位

Dipartimento di Chimica, Universita di Perugia, Via Elce di Sotto, 8, 06123 Perugia, Italy;

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原文格式 PDF
正文语种 eng
中图分类自动化技术、计算机技术;
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1. Quantum vs.Semiclassic Initial Value Representation Probabilities for Nonreactive Systems [J] . N.Faginas Lago, A.Lagana, A.Riganelli International Journal of Quantum Chemistry . 2004,第6期

机译：非反应系统的量子和半经典初值表示概率
2. A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+ CH_4 → H_2 + CH reaction studied in full dimensionality [J] . Schiffel G., Manthe U. The Journal of Chemical Physics . 2010,第17期

机译：反应性散射的过渡态视图：进行全维研究的H + CH_4→H_2 + CH反应的初始状态选择反应概率
3. Full dimensional quantum versus semiclassical reactivity for the bent transition state reaction N + N-2 [J] . Faginas N, Huarte-Larranaga F, Lagana A Chemical Physics Letters . 2008,第4a6期

机译：弯曲过渡态反应N + N-2的全尺寸量子与半经典反应性
4. Initial Value Semiclassical Approaches to Reactive and non Reactive Transition Probabilities [C] . International conference on computational science . 2003

机译：反应性和非反应性转换概率的初始值半定数方法
5. THE SEMICLASSICAL APPRAOCH TO NON-REACTIVE SCATTERING AND APPLICATION OF THE METHOD OF HARRIS, ENGERHOLM AND GWINN TO QUANTUM DYNAMICS. [D] . LOCKER, DAVID JEROME. 1970

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6. Compatibilization and Characterization of Polylactide and Biopolyethylene Binary Blends by Non-Reactive and Reactive Compatibilization Approaches [O] . Jose M. Ferri, Daniel Garcia-Garcia, Emilio Rayón, 2020

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7. Initial Value Semiclassical Approaches to Reactive and Non Reactive Transition Probabilities [O] . N. Faginas Lago, A. Laganà 2003

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8. Semiclassical Study of the Quenching of Excited-State Fluorine Atom by Hydrogen Molecule: Comparison between Reactive and Nonreactive Processes [R] . Yuan, J. M., George, T. F., Skuse, B. M., 1979

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Initial Value Semiclassical Approaches to Reactive and non Reactive Transition Probabilities

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