Atoms free elements versus

Fig. II. Koopmans theoretical XPS chemical shifts (in %) versus Hirshfeld DFT total charges (in fractional number of electrons remaining on the central atom) for fluorides of the first elements. Contmry to Table 3, chemical shifts here were calculated with reference to the free atoms in their lowest-multiplicity state. (Il-a) upper left Is shifts for the central atom in fluorides LiF, BeF2, BF3, CF4, NF3, OF2 and F2 lower left Is shifts for the central atom in fluorides NaF MgF2, AIF3. SiF4, PF3, SF2 and CIF lower and upper right 2s and 2p shifts in the same compounds (r is the correlation coefficient of the 4th-order fit displayed). (11-b) middle left, lower right and upper right, respectively Is, 2s and 2p shifts in the various silicon, phosphorus and sulfur fluorides.

$Fig. II. Koopmans theoretical XPS chemical shifts (in %) versus Hirshfeld DFT total charges (in fractional number of electrons remaining on the central atom) for fluorides of the first elements. Contmry to Table 3, chemical shifts here were calculated with reference to the free atoms in their lowest-multiplicity state. (Il-a) upper left Is shifts for the central atom in fluorides LiF, BeF2, BF3, CF4, NF3, OF2 and F2 lower left Is shifts for the central atom in fluorides NaF MgF2, AIF3. SiF4, PF3, SF2 and CIF lower and upper right 2s and 2p shifts in the same compounds (r is the correlation coefficient of the 4th-order fit displayed). (11-b) middle left, lower right and upper right, respectively Is, 2s and 2p shifts in the various silicon, phosphorus and sulfur fluorides.$

Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...