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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
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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 ... -
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