energies of the valence electrons of the 6p and 7p elements and those of Cn (the AO) and Hg (the 6s AO). The solid line connects the highest occupied AOs. The valence AOs of gold are also given for comparison.
Calculated dissociation energies of MAu and (M are elements Hg/Cn through Rn/118). Filled and open squares are and of the 6p elements, respectively, while filled and open rhomboids are and of the 7p elements, respectively.
The MO formation in (a) BiAu and (b) 115Au.
MO energies as a function of the interatomic distance in (a) BiAu and (b) 115Au. The atomic asymptotics are given for MO labels.
MO levels of (a) RnAu and (b) 118Au.
Calculated bond lengths of MAu (rhomboids are seventh row elements Cn through element 118; squares are Hg through Rn).
Vibrational frequencies of MAu, where Hg/Cn through Rn/118 (rhomboids are seventh row elements Cn through element 118; squares are Hg through Rn).
Effective charges of MAu, where Hg/Cn through Rn/118 (rhomboids are seventh row elements Cn through element 118; squares are Hg through Rn).
Binding energies of M–Au: calculated here dissociation energies of MAu, where through Rn (filled squares) and through element 118 (filled rhomboids); measured of Hg through At on gold (open squares) (Refs. 38–41); of Cn (measured, Ref. 10) and predicted ones for elements 113 and 114 (open triangles) (Ref. 19); calculated via semiempirical models for Hg through Po (crosses) and similar predictions for elements Cn through 116 (stars) (Ref. 36).
Calculated dissociation energies of MAu (squares, this work) and (triangles, Ref. 14), as well as formation enthalpies of the group 15 elements (Ref. 42) (stars; the point for element 115 is an extrapolation, see Ref. 14) and semiempirical on gold for Bi and element 115 (circles) (Ref. 36).
Measured (Ref. 42) [rhomboids; 144.5 kJ/mol for Po (Ref. 43), see discussions in Ref. 14] and on gold (squares; 97.4 kJ/mol for Hg, 240 kJ/mol for Tl, 234 kJ/mol for Pb, 216 kJ/mol for Bi, 224 kJ/mol for Po, and 107 kJ/mol for At) (Refs. 37–40).
Measured of Hg through At of the sixth row on gold (Refs. 37–40) and (Ref. 42) of their macroamounts. No linear correlation is observed. (See the data in Fig. 11).
Binding energies (in eV), vibrational frequences (in ), and bond lengths (in ) of MAu (M are elements Hg/Cn through Rn/118).
The MO composition (Mulliken gross population) of BiAu and 115Au.
Effective charges of MAu (M are elements Hg/Cn through Rn/118) ( is, respectively, negative).
Binding energies (in eV), vibrational frequencies (in ), and bond lengths (in ) of group 15 MAu.
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