Atomic Parameters for Extended Huckel Calculation


2
3a
4a
5a
6a
7a
1a
2a
3
4
5
6
7
1
1
H
1.01
2
He
4.00
1
2
3
Li
6.94
4
Be
9.01
5
B
10.81
6
C
12.01
7
N
14.01
8
O
16.00
9
F
19.00
10
Ne
20.18
2
3
11
Na
23.00
12
Mg
24.31
13
Al
26.98
14
Si
28.09
15
P
30.97
16
S
32.07
17
Cl
35.45
18
Ar
39.95
3
4
19
K
39.10
20
Ca
40.08
21
Sc
44.96
22
Ti
47.89
23
V
50.94
24
Cr
52.00
25
Mn
54.94
26
Fe
55.85
27
Co
58.93
28
Ni
58.69
29
Cu
63.55
30
Zn
65.39
31
Ga
69.72
32
Ge
72.61
33
As
74.92
34
Se
78.96
35
Br
79.90
36
Kr
83.80
4
5
37
Rb
85.48
38
Sr
87.62
39
Y
88.91
40
Zr
91.22
41
Nb
92.91
42
Mo
95.94
43
Tc
[99]
44
Ru
101.07
45
Rh
102.91
46
Pd
106.42
47
Ag
107.87
48
Cd
112.41
49
In
114.82
50
Sn
118.71
51
Sb
121.76
52
Te
127.60
53
I
126.90
54
Xe
131.29
5
6
55
Cs
132.91
56
Ba
137.33
L
72
Hf
178.49
73
Ta
180.95
74
W
183.84
75
Re
186.21
76
Os
190.23
77
Ir
192.22
78
Pt
195.08
79
Au
196.97
80
Hg
200.59
81
Tl
204.38
82
Pb
207.21
83
Bi
208.98
84
Po
[210]
85
At
[210]
86
Rn
[222]
6
7
87
Fr
[223]
88
Ra
[226]
A 7


L
57
La
138.91
58
Ce
140.12
59
Pr
140.91
60
Nd
144.24
61
Pm
[145]
62
Sm
150.36
63
Eu
151.97
64
Gd
157.25
65
Tb
158.93
66
Dy
162.50
67
Ho
164.93
68
Er
167.26
69
Tm
168.93
70
Yb
173.04
71
Lu
174.97
A
89
Ac
[227]
90
Th
232.04
91
Pa
231.04
92
U
238.03
93
Np
[237]
94
Pu
[239]
95
Am
[243]
96
Cm
[247]
97
Bk
[247]
98
Cf
[252]
99
Es
[252]
100
Fm
[257]
101
Md
[256]
102
No
[259]
103
Lr
[260]


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by M. Katsuhara