کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9770366 1501946 2005 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
The negative ion states of c-C4F8
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
The negative ion states of c-C4F8
چکیده انگلیسی
Multiple negative ion states account for three different positive electron affinities, Ea of c-C4F8 reported in the literature. From published data and a kinetic model the following are obtained: anion neutral partition function ratios; Log[Qan(0)]=−3.2(3), Log[Qan(1)]=0.0(3) and Log[Qan(2)]=0.0(3); electron affinities Ea(0)=1.05(8), Ea(1)=0.66(3) and Ea(2)=0.50(5) eV; activation energies for electron attachment E1(0)=0.25(2), E1(1)=0.02(2) and E1(2)=0.00 eV. The electron affinities correspond to the lowest unoccupied molecular orbitals A2u=−0.75 eV and two degenerate Eu −0.42 eV. Semi-empirical multiconfiguration configuration interaction calculations using the CURES-EC procedure support the Ea. Bond dissociation energies, frequencies and internuclear distances are calculated for the neutral and the anions. Herschbach ionic Morse person empirical curves are calculated with these values and electron impact data.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 737, Issues 2–3, 4 March 2005, Pages 231-238
نویسندگان
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