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- W2034755683 abstract "A simple semi-theoretical expression for β, the core resonance integral as used in the semi-empirical π-èlectron calculations has been proposed. β's for some standard C C and C 0 lengths have been evaluated with the proposed formula and the calculated values are compared with those obtained by other semi-theoretical and empirical methods. Electronic spectra of ethylene, formaldehyde, trans-butadiene and benzene have been calculated by a Pariser-Parr-like semi-empirical method with the values of β thus obtained. The calculated spectra are found to be in good agreement with the observed ones." @default.
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- W2034755683 date "1972-03-01" @default.
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- W2034755683 title "Some remarks on the core resonance integral as used in the semi-empirical ?-electron calculations" @default.
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- W2034755683 doi "https://doi.org/10.1002/qua.560060207" @default.
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