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- W2093554068 abstract "A semiempirical MO method of calculating static molecular polarizabilities of π-electron hydrocarbon chains is described. The method is based on CNDO/2 employing an extended basis set of orbital functions, the exponents of the virtual being optimized using the variation principle. No experimental polarizabilities are used for parameter-fitting, and good agreement is obtained with experimental measurements on test molecules and with literature ab initio values of polyene chains." @default.
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- W2093554068 date "1992-11-01" @default.
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- W2093554068 title "Polarizability calculations in conjugated hydrocarbon chains" @default.
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- W2093554068 doi "https://doi.org/10.1016/0379-6779(92)90006-5" @default.
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