引用本文:
陈尔霆. 非交替烃HOMO、LUMO、LOMO能量计算[J]. 物理化学学报,
1985, 1(04): 318-323.
doi:
10.3866/PKU.WHXB19850404
Citation: Chen Erting. EVALUATION OF HOMO, LUMO, LOMO ENERGIES FOR NON-ALTERNANT HYDROCARBONS[J]. Acta Physico-Chimica Sinica, 1985, 1(04): 318-323. doi: 10.3866/PKU.WHXB19850404
Citation: Chen Erting. EVALUATION OF HOMO, LUMO, LOMO ENERGIES FOR NON-ALTERNANT HYDROCARBONS[J]. Acta Physico-Chimica Sinica, 1985, 1(04): 318-323. doi: 10.3866/PKU.WHXB19850404
非交替烃HOMO、LUMO、LOMO能量计算
摘要:
本文将前文~[1,2]建议的直接计算交替烃HOMO(最高占据分子轨道)、LUMO(最低未占分子轨道)能量的方法推广到非交替烃。在HMO近似内, 对非交替烃分子的邻接矩阵联合应用逆迭代和Rayleigh商, 只需迭代一次就能得到该分子HOMO(或LUMO)能量的足够精确的结果。文中提出了计算的格式, 说明了选择初始变分函数的原则。用这种方法, 计算了30个分子的前线轨道~[3]能量, 平均误差为0.002β。
本文提出了计算LOMO(最低占据分子轨道)能量的拓扑公式, 它同时适用于交替烃和非交替烃, 其计算精度要优于文献中曾经报道过的结果。
用例子说明了方法的应用。
本文提出了计算LOMO(最低占据分子轨道)能量的拓扑公式, 它同时适用于交替烃和非交替烃, 其计算精度要优于文献中曾经报道过的结果。
用例子说明了方法的应用。
English
EVALUATION OF HOMO, LUMO, LOMO ENERGIES FOR NON-ALTERNANT HYDROCARBONS
Abstract:
The variational method calculating the Hückel energy of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) in alternant hydrocarbon species has been modified and extended to one including nonalternant hydrocarbons shown as the following:
A~(-1)y~(ν)=y~(ν+1)
λ~(ν)=(y~(ν)]~Hy~(ν))/([y~(ν)]~HA~(-1)y~(ν)) } ν=0, 1
The zero iterate vector is selected as following: a_(kj) is the element in A~(-1); A~(-1) is the inverse of adjacency matrix; y~((ν)) is the νth iterate vector; [y~((ν))]~H is the transpose of y~((ν)). ν taken the value of 0,1 indicates ...
A~(-1)y~(ν)=y~(ν+1)
λ~(ν)=(y~(ν)]~Hy~(ν))/([y~(ν)]~HA~(-1)y~(ν)) } ν=0, 1
The zero iterate vector is selected as following: a_(kj) is the element in A~(-1); A~(-1) is the inverse of adjacency matrix; y~((ν)) is the νth iterate vector; [y~((ν))]~H is the transpose of y~((ν)). ν taken the value of 0,1 indicates ...
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