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Effect of reactant rotation on reactivity: a comparison of classical and quantum effects in a model system

✍ Scribed by Howard R. Mayne

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
471 KB
Volume
130
Category
Article
ISSN
0009-2614

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✦ Synopsis

The effect of reactant rotation on reactivity has been investigated using a model system. Classical and exact quantum results are in excellent agreement above threshold. Trends are found which mirror those seen in recent trajectory studies on H + Hz.

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This work presents a quantum mechanical numerical study of the reactions F + H 2 (v = 0, j = 0-4) ~ HF + H carried out on the T5A potential energy surface. The calculations were performed within the Jz approximation and employed negative imaginary potentials, yielding state-selected cross sections a