Competition between the H-abstraction and the X-abstraction pathways in the HX (X = Br, I) + C2H5 reactions
نویسندگان
چکیده
The recently-developed high-level full-dimensional spin–orbit-corrected potential energy surfaces based on ManyHF-UCCSD(T)-F12a/cc-pVDZ-F12 + SOcorr(MRCI-F12+Q(5,3)/cc-pVDZ-F12) (cc-pVDZ-PP-F12 for the Br and I atoms) points reactions of HX (X = Br,...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2023
ISSN: ['1463-9076', '1463-9084']
DOI: https://doi.org/10.1039/d3cp02492j