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本文提出一个计算多环苯型烃共振能的新方法:简称BRC法。应用BRC法计算了48个稠环芳烃的的共振能。RE_(BRC)与SRT、HS—HMO、A—Ⅱ、SCF—MO等法计算的共振能之间都有良好的线性关系,相关系数分别为0.9961,0.9955,0.9940,0.9874。良好的线性关系也存在于REPE_(ERC)与UV吸收中的P带能量E_(P1)、第一电离势能IP_1及最高已占轨道能量∈_(HQMQ)之间,相关系数分别为0.9692,0.9503,0.9824。
This paper presents a new method for calculating the resonance energy of polycyclic benzene hydrocarbons: referred to as BRC method. The BRC method was used to calculate the resonance energy of 48 PAHs. There was a good linear relationship between RE_ (BRC) and the resonance energy calculated by SRT, HS-HMO, A-Ⅱ, SCF-MO and other methods. The correlation coefficients were 0.9961, 0.9955, 0.9940 and 0.9874 respectively. The good linear relationship also exists between P band energy E_ (P1), first ionization potential IP_1 and highest occupied orbital energy ∈_ (HQMQ) in REPE_ (ERC) and UV absorption, the correlation coefficient is 0.9692 and 0.9503 respectively , 0.9824.