التفاصيل البيبلوغرافية
| العنوان: |
Convergent ab initio analysis of the multi-channel HOBr + H reaction. |
| المؤلفون: |
Beck, Ian T., Lahm, Mitchell E., Douberly, Gary E., Schaefer III, Henry F. |
| المصدر: |
Journal of Chemical Physics; 3/28/2024, Vol. 160 Issue 12, p1-8, 8p |
| مصطلحات موضوعية: |
POTENTIAL energy surfaces, ATOMIC hydrogen, GROUND state energy, SURFACE reactions, SET theory |
| مستخلص: |
High-level potential energy surfaces for three reactions of hypobromous acid with atomic hydrogen were computed at the CCSDTQ/CBS//CCSDT(Q)/complete basis set level of theory. Focal point analysis was utilized to extrapolate energies and gradients for energetics and optimizations, respectively. The H attack at Br and subsequent Br–O cleavage were found to proceed barrierlessly. The slightly submerged transition state lies −0.2 kcal mol−1 lower in energy than the reactants and produces OH and HBr. The two other studied reaction paths are the radical substitution to produce H2O and Br with a 4.0 kcal mol−1 barrier and the abstraction at hydrogen to produce BrO and H2 with an 11.2 kcal mol−1 barrier. The final product energies lie −37.2, −67.9, and −7.3 kcal mol−1 lower in energy than reactants, HOBr + H, for the sets of products OH + HBr, H2O + Br, and H2 + BrO, respectively. Additive corrections computed for the final energetics, particularly the zero-point vibrational energies and spin–orbit corrections, significantly impacted the final stationary point energies, with corrections up to 6.2 kcal mol−1. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
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