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Comment On The Ionization Energy Of B2f4, Bun Chan, Adam J. Trevitt, Stephen J. Blanksby, Leo Radom
Comment On The Ionization Energy Of B2f4, Bun Chan, Adam J. Trevitt, Stephen J. Blanksby, Leo Radom
Adam Trevitt
The Gn test sets(1) of accurate (uncertainty ≤ 1 kcal mol–1 ≈ 4 kJ mol–1) experimental data are widely employed in the development and assessment of quantum chemistry procedures. However, while all the data in the Gn sets nominally carry a sub-kcal mol–1 uncertainty, several of the experimental values show uncharacteristically large discrepancies when compared with values determined by high-level theoretical calculations. One of these questionable values is the adiabatic ionization energy (IE) of B2F4, for which the theoretical values calculated, for example, with the high-level G2 (1133.9, kJ mol–1),(1b) G3 (1135.4 kJ mol–1),(2) and G4 (1127.2 kJ mol–1)(3) procedures …
Chemically Activated Reactions On The C7h5 Energy Surface: Propargyl + Diacetylene, I-C5h3 + Acetylene, And N-C5h3 + Acetylene, Gabriel Da Silva, Adam J. Trevitt
Chemically Activated Reactions On The C7h5 Energy Surface: Propargyl + Diacetylene, I-C5h3 + Acetylene, And N-C5h3 + Acetylene, Gabriel Da Silva, Adam J. Trevitt
Adam Trevitt
This study uses computational chemistry and statistical reaction rate theory to investigate the chemically activated reaction of diacetylene (butadiyne, C4H2) with the propargyl radical (C •H2CCH) and the reaction of acetylene (C 2H2) with the i-C5H3 (CH 2CCCC•H) and n-C5H3 (CHCC •HCCH) radicals. A detailed G3SX-level C7H 5 energy surface demonstrates that the C3H3 + C4H2 and C5H3 + C2H 2 addition reactions proceed with moderate barriers, on the order of 10 to 15 kcal mol-1, and form activated open-chain C 7H5 species that can isomerize to the fulvenallenyl radical with the highest barrier still significantly below the entrance channel …