本文選題：非諧振效應(yīng)　切入點(diǎn)：單分子反應(yīng)　出處：《物理化學(xué)學(xué)報(bào)》2017年11期 　論文類型：期刊論文

【摘要】：基于過渡態(tài)理論(TST)和RRKM(Rice-Ramsperger-Kassel-Marcus)理論,使用MP2/6-311++G(3df,2p)//B3LYP/6-311++G(3df,2p)基組和方法,本文分別計(jì)算了甲基肼自由基在高溫燃燒下分解反應(yīng)的諧振以及非諧振速率常數(shù)。因此,甲基肼自由基的詳細(xì)機(jī)理得以研究。在正則系綜中,諧振以及非諧振速率常數(shù)都隨著溫度的升高而增加;而在微正則系綜中,速率常數(shù)隨著能量的升高而增加。整體上看,在正則系綜和微正則系綜中,非諧振效應(yīng)分別隨著溫度和能量的升高而變得越來越明顯。因此甲基肼自由基在高溫燃燒下分解反應(yīng)的非諧振效應(yīng)是不能被忽視的。
[Abstract]:Based on the transition state theory (TST) and RRKM (Rice-Ramsperger-Kassel-Marcus) theory, the resonant and non-resonant rate constants of the decomposition reaction of methyl hydrazine radical under high temperature combustion are calculated by using the basic set and method of MP2/6-311 Gn3dfU 2pN / / B3LYP / 6-3LYP6-3dfU 2p, respectively. In the canonical ensemble, the resonant and non-resonant rate constants increase with the increase of temperature, while in the microcanonical ensemble, the rate constants increase with the increase of energy. In canonical ensemble and micro-canonical ensemble, the non-resonance effect becomes more and more obvious with the increase of temperature and energy, respectively, so the non-resonance effect of the decomposition reaction of methyl hydrazine radical under high temperature combustion can not be ignored.
【作者單位】： 大連海事大學(xué)物理系;大連海事大學(xué)輪機(jī)工程學(xué)院;
【基金】：supported by the Major Research Plan of the National Natural Science Foundation of China(91441132) Fundamental Research Funds for the Central Universities,China(3132016127,3132016326,3132016019)~~
【分類號(hào)】：O643.21

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本文編號(hào)：1643537