On the Calculation of the Anharmonic Effect of Unimolecular Reactions of HOCO

Abstract

HOCO is the intermediate of the reaction H + CO 2 ® HO + CO. In this study, all the geometries in the collision reaction H + CO 2 were optimized at MP2/6-311++G** level with Gaussian 03 program and a potential energy surface which shows that three unimolecular reactions were in the process of HOCO ® HO + CO. For the three reactions, YL method proposed by L. Yao and S. H. Lin is applied to calculate the anharmonic and harmonic total number of states, the density of states and rate constants. The anharmonic values for rate constants calculated in this study are much lower than harmonic values, which indicate that anharmonic effects are significant and can not be neglected. After convert the experimental lifetime of HOCO into rate constants, the values are close to the calculations in our research, which shows that YL method used in our study is suitable for studying the rate constants of unimolecular reaction.

Application of Cold Water Cycle for Indoor Cooling System

“…The power of the indoor cross flow fan of the system, which is about 30W is almost the same to a exhaust fan in the traditional air conditioner. [10].…”