近日,我所分子反应动力学国家重点实验室张东辉院士团队揭示了造成OH + HCl → H2O + Cl反应低温强非Arrhenius行为的共振诱导量子隧穿的本质机理。在经典图像中,一个化学反应只有在碰撞能量高于势垒的情况下才会发生,反应速率对温度的依赖关系遵循Arrhenius公式。而在量子图像中,化学反应可以通过量子隧穿在低于反应势垒...
而OH+HCl反应是第一次在入口区域发现Feshbach共振,这与之前研究过的其他大气过程都不相同。 相关研究成果以“Strong Non-Arrhenius Behavior at Low Temperatures in the OH + HCl → H2O + Cl Reaction Due to Resonance Induced Quantum Tunneling” 为题,于近日发表在《化学科学》(Chemical Science)上。该工作的...
reaction of a rhodium(iii)-a-chlorotolyl complex with water and with oxygen; stable rhodium-peroxo compounds the reaction of the rhodium(iii)伪-chlorotolylcomplex [rhcl2(chclph)(2,6-(c(me)ni-pr)2c5h3n)] (1) with h2o and o2 afforded the rhodium(iii) chloride [rhcl3(2,6-(c(me)...
As previously, we perform first‐principles on‐the‐fly Born–Oppenheimer molecular dynamics calculations, thermalized at four temperatures (50, 200, 350, and 500 K), but this time we also apply a high‐level transition‐state‐theory, modified to account for tunneling conditions. We find that...
The title reaction is initiated by photolysis of Cl 2 at 355 nm, which generates monoenergetic Cl atoms that react with CH 3 OH at a collision energy of 1960±170 cm−1 (0.24±0.02 eV). Rovibrational state distributions of the nascent HCl products are obtained via 2+1 resonance enhanced...
Temperature Dependence of the Reaction HCl+OH→Cl+H2O between 140 and 1100Kdoi:10.1002/bkcs.11643HClOHQuasiclassicalCollision-complexTunnelingJongbaik ReeDepartment of Chemistry Education Chonnam National University Gwangju 61186 South KoreaDo Hwan Kim...
For example, C6H5C2H5 + O2 = C6H5OH + CO2 + H2O will not be balanced, but XC2H5 + O2 = XOH + CO2 + H2O will. Compound states [like (s) (aq) or (g)] are not required. You can use parenthesis () or brackets []. How To Balance Equations Balance any equation or reac...
At 250 K, kII increases with increasing acid concentration, from 3 × 105 M-1 s-1 at 49 wt % acid to 5 × 106 M-1 s-1 at 67 wt %. It is suggested that the reaction may involve an initial protonation of HOCl, followed by reaction of H2OCl+ with Cl-. 展开 ...
Abstract We performed a classical trajector study of the reaction O(1 D)+HCl→Cl+OH using an analytical potential energy surface fitted to extensive a b i n i t i o calculations. The reactions proceed via long‐living HOCl complexes before breaking up into products. Because no barrier is ...
Quantum state-to-state dynamics of a prototypical four-atom reaction, namely, Cl + H2O → HCl + OH, is investigated for the first time in full dimensionality using a transition-state wave packet method. The state-to-state reactivity and its dependence on the reactant internal excitations are...