REACTIONS OF O(3P) WITH SATURATED-HYDROCARBONS - VIBRATIONALLY ADIABATIC DISTORTED-WAVE CALCULATIONS OF PRODUCT ROTATIONAL DISTRIBUTIONS FOR 2 TRIATOMIC MODEL REACTIONS
Vibrationally adiabatic distorted wave (VADW) calculations of product rotational distributions have been performed for the heavy+light-heavy atom reaction O(3P)+HR→OH(υ′,j′)+R, where for υ′=0, RH=neopentane=C(CH3)4, and for υ′=1, RH=isobutane=(CH3)3CH. Extended London-Eyring-Polanyi-Sato potential e...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
1986
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| Summary: | Vibrationally adiabatic distorted wave (VADW) calculations of product rotational distributions have been performed for the heavy+light-heavy atom reaction O(3P)+HR→OH(υ′,j′)+R, where for υ′=0, RH=neopentane=C(CH3)4, and for υ′=1, RH=isobutane=(CH3)3CH. Extended London-Eyring-Polanyi-Sato potential energy surfaces are used, with R treated as a structureless particle. It is shown that plotting the rotational distributions against the rotational energy of OH (experimental and theoretical) is a better procedure than just using the rotational quantum number. Good agreement is obtained with experimental rotational distributions and with the results of quasiclassical trajectory calculations. © 1986 American Institute of Physics. |
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