Large Anharmonic Effects on Tunneling and Kinetics: Reaction of Propane with Muonium

Abstract

Calculations of kinetic isotope effects (KIEs) provide challenging tests of quantal mass effects on reaction rates, and muonium KIEs are the most challenging. Here, we show that it can be very important to include reaction-coordinate-dependent vibrational anharmonicity along the whole reaction path to calculate tunneling probabilities and KIEs. For the reaction of propane with Mu, this decreases both the height and width of the vibrationally adiabatic potential barrier, with both effects increasing the rate constants. Our results agree well with the experimental observations.

Financing Efficiency Calculation of Energy Enterprises Based on Internet of Things

“…Gao and others believe that the financing efficiency of an enterprise should be the ability of the enterprise to obtain funds, and the size of the financing ability determines the financing efficiency of the enterprise. Before China entered the market economy, the financing efficiency of enterprises could not be reflected independently, and it was integrated with the overall economic efficiency of the country; in modern economic society, the level of corporate financing ability is an important manifestation of the efficiency of economic development [9].…”

Quantitative kinetics reveal that reactions of HO2 are a significant sink for aldehydes in the atmosphere and may initiate the formation of highly oxygenated molecules via autoxidation

“…However, the anharmonicity at transition states is known to often be quite different from that of stable molecules. 29,60,62,63,[112][113][114][115][116] We calculated M06-2X/ MG3S specific reaction parameter scale factors to be 0.967, 0.970 and 0.967 for HO 2 , C 5 H 11 CHO, and TS1A, respectively as listed in Table S3 (ESI †). This shows that the standard scale factor is sufficient for the reactant C 5 H 11 CHO, while the standard scale factor is not sufficient for HO 2 and the transition state TS1A.…”

A single resonance Regge pole dominates the forward-angle scattering of the state-to-state F + H2 → FH + H reaction at Etrans = 62.09 meV

“…Laude et al 9 used an approximate instanton method to calculate the thermal rate coefficient, which “disagreed dramatically” with the experimental data of Fleming et al 10,11 (see p. 4154 of ref. 12). However, a re-analysis of this system by Gao et al , 12 which included the previously-neglected vibrational anharmonicity along the reaction coordinate, obtained results that “agreed well with the experimental observations” (in the abstract of ref.…”

“…12). However, a re-analysis of this system by Gao et al , 12 which included the previously-neglected vibrational anharmonicity along the reaction coordinate, obtained results that “agreed well with the experimental observations” (in the abstract of ref. 12).…”