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• W2094033622 abstract "An analytically established approximate linear relationship between covalent bond orders (atomic charge–charge correlations) and canonical ensemble softness kernels (atomic charge flow polarizabilities) has been studied in a series of Y-conjugated molecules and ions (BX3, CX2Y, NX2Y, SO3, PO3, X, Y=F, Cl, O). The proportionality coefficients, identified as mean excitation energies, depend on the nature of the atom or bond. The present calculations seem to confirm the predicted relationship and reflect the plausible fact that electrons flow most easily between covalently bonded atoms. Quite large softness matrix elements and covalent bond orders of about 0.2 were observed between nonbonded pairs of easily polarizable ligand atoms." @default.
• W2094033622 created "2016-06-24" @default.
• W2094033622 creator A5071198582 @default.
• W2094033622 date "2000-04-01" @default.
• W2094033622 modified "2023-10-06" @default.
• W2094033622 title "Correlation of bond orders and softnesses" @default.
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• W2094033622 doi "https://doi.org/10.1016/s0166-1280(99)00448-0" @default.
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