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Experimental characterization and computational simulation of chemical reaction dynamics

 

作者: PamelaM. Aker,   JamesJ. Valentini,  

 

期刊: International Reviews in Physical Chemistry  (Taylor Available online 1993)
卷期: Volume 12, issue 2  

页码: 363-390

 

ISSN:0144-235X

 

年代: 1993

 

DOI:10.1080/01442359309353286

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

We present an examination of the H + HX→ H2+Xand H + HX→ HX+ H (X= Cl, Br, I) reactions as a case study of the kind of detailed dynamical information that can be provided by combining thorough experimental measurements with extensive theoretical (computational) simulations. The experimental component is state-to-state dynamics measurement of the absolute cross-sections for reaction from specific quantum states of the HXreactant molecule to particular quantum states of the H2and HXproduct molecules. The interpretation of the quite detailed experimental results is provided by the theoretical component of this work, computational simulations of the reaction dynamics using quasi-classical trajectory calculations. Testing and validation of the quasi-classical trajectory calculations is done by comparison of the state-to-state dynamics theoretically predicted with the dynamics actually revealed in the experiments. When the trajectory calculations are so validated they are used to explore aspects of the dynamics not accessible experimentally and to develop physical models that promote understanding of the dynamics.

 

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