Bio-structural Energy Criteria of Functional States in Normal and Pathological Conditions - Progress in Organic and Physical Chemistry: Structures and Mechanisms - page 16

TABLE 2 (Continued)

W
(eV)

r i
(Å)

q 2
(eVÅ)

P 0
(eVÅ)

R K
(Å)

P 0 /3Rn
(eV)

X
(Batsanov)

Atom Orbital

1 2 3 4 5 6 7 8 9

Si 3Ɋ 1 8.0848 1.068 29.377 6.6732 1.17 1.90 1.89

Ɋ 3P 1 10.659 0.9175 38.199 7.7862 1.10 2.36 2.19

S 3P 1 11.901 0.808 48.108 8.432 1.04 2.57 2.56

ɋl 3P 1 13.780 0.7235 59.844 8.546 1.00 2.85 2.89

K 4S 1 4.0130 2.162 10.993 4.8490 1.96 0.83 0.85

Ca 4S 1 5.3212 1.690 17.406 5.9290 1.74 1.14 1.08

Sc 4S 1 5.7174 1.570 19.311 6.1280 1.44 1.42 1.39

Ti 4S 1 6.0082 1.477 20.879 6.227 1.32 1.57 1.62

1.22
1.34

1.72
1.57

(1.7)
1.54

V 4S 1 6.2755 1.401 22.328 6.3077

Cr 4S 2 3d 1 17.168 1.19 1.60 1.63

Mn 4S 1 6.4180 1.278 25.118 6.4180 1.18 1.81 1.73

1.17
1.26

1.85
1.72

1.82
1.74

Fɟ 4S 1 7.0256 1.227 26.572 6.5089

Co 4S 1 7.2770 1.181 27.983 6.5749 1.16 1.89 1.88

Ni 4S 1 7.5176 1.139 29.348 6.6226 1.15 1.92 1.98

4S 1
4S 1 3d 1

7.7485 1.191 30.117 7.0964

13.242

1.31
1.31

1.81
1.68

(1.8)
1.64

Cu

Zn 4S 1 7.9594 1.065 32.021 6.7026 1.31 1.71 1.72

4P 1
4S 2 4Ɋ 1

5.6736 1.254 34.833 5.9081

20.760

1.25
1.25

1.58
1.82

(1.7)
1.87

Ga

4P 1
4S 2 4Ɋ 2

7.819 1.090 41.372 7.0669

30.370

1.22
1.22

1.93
2.07

2.08

Ge