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- W1970195945 abstract "Abstract Ab initio LCAO MO ΔSCF binding energies and relaxation energies have been computed at the STO-4.31G level for linear and branched alkanes (up to C6) and are compared with experimental data. The structural dependence of binding energies and relaxation energies is discussed, and it is concluded that binding enegy shifts in these alkanes (compared with methane) arise mainly from relaxation energy changes." @default.
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- W1970195945 date "1977-07-01" @default.
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- W1970195945 title "A non-empirical LCAO MO SCF investigation of electronic relaxation accompanying core ionization in a series of saturated alkanes" @default.
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- W1970195945 doi "https://doi.org/10.1016/0009-2614(77)80459-4" @default.
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