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- W1973323199 abstract "An ab initio SCF method has been applied to normal saturated hydrocarbons C2n+1H4n+4 (n=0,1,2,3,4), by using a standard STO-3G basis set. The localized orbitals of the molecules obtained by Boys'procedure are investigated and compared. It is shown that, in spite of the “tails” the contributions of the localized orbitals (orbital energy, charge distribution, effective volume, etc.), by increasing the length of the system, converge to definite values depending only upon the position of the corresponding localized orbital in the molecule. This offres a possibility of explaining the transferability of certain molecular properties in a natural way." @default.
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- W1973323199 date "1988-12-01" @default.
- W1973323199 modified "2023-09-26" @default.
- W1973323199 title "Study of the transferability of some molecular properties" @default.
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- W1973323199 doi "https://doi.org/10.1016/0166-1280(88)80490-1" @default.
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