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Study of Flux Redistribution during Molecular Photodissociation: Adiabatic andDiabatic Analyses and Application to the Dissociation of CH3I

机译：分子光解过程中通量重新分布的研究：绝热和绝热分析及其在CH3I离解中的应用

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This paper extends our new method for the study of the mechanism of molecularphotodissociation. This method involves the time-independent study of the growth of photofragment flux, governed by photon absorption, and the subsequent redistribution of the flux, governed by the Hamiltonian in the excited, unbound state. The flux analysis can be coded out easily in either a diabatic (asymptotic), locally adiabatic, or fully adiabatic basis. The redistribution of the photofragment flux can be investigated in either internat state space or

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Alexander, M. H.; Rist, C.; Manolopoulos, D. E.;
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年度 1992
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总页数 12
原文格式 PDF
正文语种 eng
中图分类工业技术;
关键词
Photodissociation; Molecular structure; Flux(Rate); Absorption; Excitation; Models; Photons; Two dimensional; Reprints; Distribution; Adiabatic conditions; Methyl radicals; Iodides;

机译：光解离;分子结构;通量（速率）;吸收;激发;模型;光子;二维;重印;分布;绝热条件;甲基;碘化物;

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1. Ab initio surface hopping excited-state molecular dynamics approach on the basis of spin-orbit coupled states: An application to the A-band photodissociation of CH3I [J] . Kamiya Muneaki, Taketsugu Tetsuya Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 2019,第1a2期

机译：AB Initio表面跳跃兴奋状态分子动力学方法在旋转轨道耦合状态的基础上：在CH3I的A频段光放电的应用
2. Infrared-laser control of vibrational state redistribution during molecular dissociation: The time-dependent flux method in model simulations for HONO2 in the excited electronic state [J] . Oppel M., Paramonov GK. Physical Review, A. Atomic, molecular, and optical physics . 1999,第5期

机译：分子解离过程中振动态重新分布的红外激光控制：HONO2在激发态电子模型模拟中的时变通量方法
3. Ultraviolet photodissociation of the van der Waals dimer (CH3I)(2) revisited. II. Pathways giving rise to neutral molecular iodine [J] . Vidma KV, Baklanov AV, Zhang YW, The Journal of Chemical Physics . 2006,第13期

机译：范德华二聚体（CH3I）（2）的紫外光解离。二。产生中性分子碘的途径
4. Direct molecular simulation of dissociating oxygen under adiabatic and normal shock wave conditions [C] . Erik Torres, Thomas E. Schwartzentruber AIAA SciTech forum and exposition . 2021

机译：在绝热和正常冲击波条件下直接分子模拟解离氧气
5. Infrared spectroscopic studies of molecular structures, intramolecular vibrational energy redistribution, and dissociation dynamics of peroxynitrous acid and nitric acid. [D] . Li, Eunice X. J. 2006

机译：红外光谱研究过氧亚硝酸和硝酸的分子结构，分子内振动能的重新分布以及解离动力学。
6. A velocity-map imaging study of methyl non-resonant multiphoton ionization from the photodissociation of CH3I in the A-band [O] . Sonia Marggi Poullain, David V. Chicharro, Luis Rubio-Lago, -1

机译：A波段CH3I的光解离对甲基非共振多光子电离的速度图成像研究
7. Ultraviolet photodissociation of the van der Waals dimer (CH3I)(2) revisited. II. Pathways giving rise to neutral molecular iodine [O] . Vidma K.V., Baklanov A.V., Zhang Y.W., 2006

机译：范德华二聚体（CH3I）（2）的紫外光解离。二。产生中性分子碘的途径
8. Quantum Flux Redistribution during Molecular Photodissociation. (Reannouncementwith New Availability Information) [R] . Manolopoulos, D. E., Alexander, M. H. 1992

机译：分子光解离过程中的量子通量重新分布。（重新公布新的可用性信息）

Study of Flux Redistribution during Molecular Photodissociation: Adiabatic andDiabatic Analyses and Application to the Dissociation of CH3I

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