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- W2023726774 abstract "Finite-field SCF MO calculations of polarizability are reported for ethene, benzene and naphthalene using three good gaussian basis sets Double-zeta wavefunctions yield values of αLL and αMM in agreement with experiment but the calculated αNN is half the experimental value. Polarization functions when present preferentially improve αNN. (L,M) and N refer to the molecular long, medium and normal axes, respectively.) STO-4G results are given for benzene, naphthalene, azulene, anthracene and phenanthrene, and the agreement with the experiment is reasonable after scaling the calculated αLL and αMM by a constant factor. The calculated αMM are an order of magnitude too low." @default.
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- W2023726774 title "Ab initio calculation of the dipole polarizabilities of unsaturated hydrocarbons" @default.
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