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Derive the detailed expansion of STO double center kinetic energy integral
2022-07-27 10:58:00 【Black elm】
Therefore, the kinetic energy integral can be expressed as
The program is in STO Two center kinetic energy integral kinetic energy integrals
How to get it Tab( double R,double za,double zb, int n1,int L1 ,int m1 ,int n2 ,int L2 ,int m2 ), take R,za,zb All set to 1 take n<=5&&n’<=5 All the non repeating situations of have been calculated .
stay openscad On , Use the same method of starfish chart , Draw all values . The top one is m, Clockwise are L,n,n1,L2. Take the integral value as the center in x Position of the shaft .
In terms of distribution, the values are concentrated , Yes 151 Values are distributed in [-0.1,0.1] The range of
Enlarge the picture scale further , It can be seen that the values are concentrated on 0+ A narrow area nearby , Yes 25 Values are distributed in 0-0.01 Between ,
The maximum value is
0.46847562 | 5 | 4 | 4 | 5 | 4 |
The smallest is
6.50E-05 | 5 | 1 | 0 | 5 | 3 |
Kinetic energy distribution and overlapping integral distribution have similar methods for initial estimation ,|n-n’|=a,|L-L’|=b,b The greater the absolute value of kinetic energy, the smaller , stay b In the case of equality a The bigger it is , The smaller the absolute value of kinetic energy .
There are also different points. The groups of magnetic quantum numbers with the largest kinetic energy are 4,3,2. The three groups of magnetic quantum numbers with the largest overlapping integral are 0,1,0.
Kinetic energy integral
0.3065662 | 1 | 0 | 0 | 1 | 0 |
0.13897668 | 2 | 0 | 0 | 2 | 0 |
0.08653926 | 3 | 0 | 0 | 3 | 0 |
0.06483168 | 4 | 0 | 0 | 4 | 0 |
0.05177581 | 5 | 0 | 0 | 5 | 0 |
Overlapping integral
0.9818691 | 5 | 0 | 0 | 5 | 0 |
0.9768779 | 4 | 0 | 0 | 4 | 0 |
0.9681653 | 3 | 0 | 0 | 3 | 0 |
0.9483114 | 2 | 0 | 0 | 2 | 0 |
0.8583854 | 1 | 0 | 0 | 1 | 0 |
The more characteristic one 5 Group , With n The overlap integral is increased , And kinetic energy is reduced .
Value obtained
a | Tab | n | L | m | n' | L' | a | a | a |
238 | 0.46847562 | 5 | 4 | 4 | 5 | 4 | 0 | 0 | |
98 | 0.45877875 | 4 | 3 | 3 | 4 | 3 | 0 | 0 | |
33 | 0.44145533 | 3 | 2 | 2 | 3 | 2 | 0 | 0 | |
237 | 0.40794096 | 5 | 4 | 3 | 5 | 4 | 0 | 0 | |
8 | 0.40466739 | 2 | 1 | 1 | 2 | 1 | 0 | 0 | |
97 | 0.38092067 | 4 | 3 | 2 | 4 | 3 | 0 | 0 | |
236 | 0.36885772 | 5 | 4 | 2 | 5 | 4 | 0 | 0 | |
235 | 0.34687293 | 5 | 4 | 1 | 5 | 4 | 0 | 0 | |
189 | 0.34672365 | 5 | 3 | 3 | 4 | 3 | 1 | 0 | |
96 | 0.34113519 | 4 | 3 | 1 | 4 | 3 | 0 | 0 | |
234 | 0.33977537 | 5 | 4 | 0 | 5 | 4 | 0 | 0 | |
32 | 0.33459511 | 3 | 2 | 1 | 3 | 2 | 0 | 0 | |
95 | 0.32865194 | 4 | 3 | 0 | 4 | 3 | 0 | 0 | |
31 | 0.31123769 | 3 | 2 | 0 | 3 | 2 | 0 | 0 | |
69 | 0.30923955 | 4 | 2 | 2 | 3 | 2 | 1 | 0 | |
1 | 0.3065662 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | |
199 | 0.30652806 | 5 | 3 | 3 | 5 | 3 | 0 | 0 | |
188 | 0.30386279 | 5 | 3 | 2 | 4 | 3 | 1 | 0 | |
187 | 0.28057553 | 5 | 3 | 1 | 4 | 3 | 1 | 0 | |
198 | 0.2760073 | 5 | 3 | 2 | 5 | 3 | 0 | 0 | |
5 | 0.27590958 | 2 | 1 | 0 | 1 | 0 | 1 | 1 | |
186 | 0.27315644 | 5 | 3 | 0 | 4 | 3 | 1 | 0 | |
75 | 0.26895797 | 4 | 2 | 2 | 4 | 2 | 0 | 0 | |
68 | 0.26148416 | 4 | 2 | 1 | 3 | 2 | 1 | 0 | |
197 | 0.25905303 | 5 | 3 | 1 | 5 | 3 | 0 | 0 | |
196 | 0.25359882 | 5 | 3 | 0 | 5 | 3 | 0 | 0 | |
18 | 0.25075041 | 3 | 1 | 1 | 2 | 1 | 1 | 0 | |
67 | 0.24814074 | 4 | 2 | 0 | 3 | 2 | 1 | 0 | |
7 | 0.24525296 | 2 | 1 | 0 | 2 | 1 | 0 | 0 | |
74 | 0.23657735 | 4 | 2 | 1 | 4 | 2 | 0 | 0 | |
27 | 0.23529164 | 3 | 2 | 1 | 2 | 1 | 1 | 1 | |
86 | 0.23165178 | 4 | 3 | 0 | 3 | 2 | 1 | 1 | |
220 | 0.23101235 | 5 | 4 | 0 | 4 | 3 | 1 | 1 | |
221 | 0.22737849 | 5 | 4 | 1 | 4 | 3 | 1 | 1 | |
73 | 0.22723901 | 4 | 2 | 0 | 4 | 2 | 0 | 0 | |
87 | 0.22602009 | 4 | 3 | 1 | 3 | 2 | 1 | 1 | |
26 | 0.22255571 | 3 | 2 | 0 | 2 | 1 | 1 | 1 | |
21 | 0.21593939 | 3 | 1 | 1 | 3 | 1 | 0 | 0 | |
222 | 0.21372673 | 5 | 4 | 2 | 4 | 3 | 1 | 1 | |
17 | 0.20373471 | 3 | 1 | 0 | 2 | 1 | 1 | 0 | |
88 | 0.20191047 | 4 | 3 | 2 | 3 | 2 | 1 | 1 | |
154 | 0.20186783 | 5 | 2 | 2 | 4 | 2 | 1 | 0 | |
148 | 0.18907134 | 5 | 2 | 2 | 3 | 2 | 2 | 0 | |
153 | 0.18434157 | 5 | 2 | 1 | 4 | 2 | 1 | 0 | |
20 | 0.183239 | 3 | 1 | 0 | 3 | 1 | 0 | 0 | |
163 | 0.1819017 | 5 | 2 | 2 | 5 | 2 | 0 | 0 | |
152 | 0.17898946 | 5 | 2 | 0 | 4 | 2 | 1 | 0 | |
223 | 0.17782436 | 5 | 4 | 3 | 4 | 3 | 1 | 1 | |
147 | 0.17271404 | 5 | 2 | 1 | 3 | 2 | 2 | 0 | |
162 | 0.16822946 | 5 | 2 | 1 | 5 | 2 | 0 | 0 | |
146 | 0.16721591 | 5 | 2 | 0 | 3 | 2 | 2 | 0 | |
161 | 0.16406342 | 5 | 2 | 0 | 5 | 2 | 0 | 0 | |
230 | 0.16089187 | 5 | 4 | 0 | 5 | 3 | 0 | 1 | |
2 | 0.15929647 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | |
231 | 0.15765767 | 5 | 4 | 1 | 5 | 3 | 0 | 1 | |
177 | 0.15556261 | 5 | 3 | 0 | 3 | 2 | 2 | 1 | |
178 | 0.15026983 | 5 | 3 | 1 | 3 | 2 | 2 | 1 | |
50 | 0.14865035 | 4 | 1 | 1 | 3 | 1 | 1 | 0 | |
232 | 0.14619223 | 5 | 4 | 2 | 5 | 3 | 0 | 1 | |
92 | 0.14538698 | 4 | 3 | 0 | 4 | 2 | 0 | 1 | |
93 | 0.14032015 | 4 | 3 | 1 | 4 | 2 | 0 | 1 | |
3 | 0.13897668 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | |
55 | 0.13607924 | 4 | 1 | 1 | 4 | 1 | 0 | 0 | |
62 | 0.13606582 | 4 | 2 | 0 | 2 | 1 | 2 | 1 | |
49 | 0.13465147 | 4 | 1 | 0 | 3 | 1 | 1 | 0 | |
63 | 0.12978257 | 4 | 2 | 1 | 2 | 1 | 2 | 1 | |
179 | 0.12841028 | 5 | 3 | 2 | 3 | 2 | 2 | 1 | |
54 | 0.12317983 | 4 | 1 | 0 | 4 | 1 | 0 | 0 | |
47 | 0.12257749 | 4 | 1 | 1 | 2 | 1 | 2 | 0 | |
15 | 0.12089752 | 3 | 1 | 0 | 1 | 0 | 2 | 1 | |
46 | 0.12078242 | 4 | 1 | 0 | 2 | 1 | 2 | 0 | |
183 | 0.12009769 | 5 | 3 | 0 | 4 | 2 | 1 | 1 | |
94 | 0.11943923 | 4 | 3 | 2 | 4 | 2 | 0 | 1 | |
29 | 0.11910951 | 3 | 2 | 0 | 3 | 1 | 0 | 1 | |
233 | 0.11866987 | 5 | 4 | 3 | 5 | 3 | 0 | 1 | |
184 | 0.1153586 | 5 | 3 | 1 | 4 | 2 | 1 | 1 | |
24 | 0.11272302 | 3 | 2 | 0 | 1 | 0 | 2 | 2 | |
30 | 0.11150847 | 3 | 2 | 1 | 3 | 1 | 0 | 1 | |
125 | 0.1017678 | 5 | 1 | 1 | 4 | 1 | 1 | 0 | |
65 | 0.09767602 | 4 | 2 | 0 | 3 | 1 | 1 | 1 | |
185 | 0.09673013 | 5 | 3 | 2 | 4 | 2 | 1 | 1 | |
132 | 0.09647001 | 5 | 1 | 1 | 5 | 1 | 0 | 0 | |
124 | 0.09471919 | 5 | 1 | 0 | 4 | 1 | 1 | 0 | |
66 | 0.09090624 | 4 | 2 | 1 | 3 | 1 | 1 | 1 | |
131 | 0.089642 | 5 | 1 | 0 | 5 | 1 | 0 | 0 | |
12 | 0.08653926 | 3 | 0 | 0 | 3 | 0 | 0 | 0 | |
81 | 0.08461064 | 4 | 3 | 0 | 2 | 1 | 2 | 2 | |
120 | 0.08363994 | 5 | 1 | 1 | 3 | 1 | 2 | 0 | |
10 | 0.08209091 | 3 | 0 | 0 | 2 | 0 | 1 | 0 | |
119 | 0.08166149 | 5 | 1 | 0 | 3 | 1 | 2 | 0 | |
211 | 0.07990817 | 5 | 4 | 0 | 3 | 2 | 2 | 2 | |
82 | 0.07803967 | 4 | 3 | 1 | 2 | 1 | 2 | 2 | |
193 | 0.07714396 | 5 | 3 | 0 | 5 | 2 | 0 | 1 | |
16 | 0.0749706 | 3 | 1 | 0 | 2 | 0 | 1 | 1 | |
212 | 0.07461362 | 5 | 4 | 1 | 3 | 2 | 2 | 2 | |
6 | 0.07433835 | 2 | 1 | 0 | 2 | 0 | 0 | 1 | |
194 | 0.07367964 | 5 | 3 | 1 | 5 | 2 | 0 | 1 | |
141 | 0.06965407 | 5 | 2 | 0 | 2 | 1 | 3 | 1 | |
144 | 0.06797851 | 5 | 2 | 0 | 3 | 1 | 2 | 1 | |
40 | 0.06483168 | 4 | 0 | 0 | 4 | 0 | 0 | 0 | |
142 | 0.06199445 | 5 | 2 | 1 | 2 | 1 | 3 | 1 | |
145 | 0.0619181 | 5 | 2 | 1 | 3 | 1 | 2 | 1 | |
37 | 0.06073986 | 4 | 0 | 0 | 3 | 0 | 1 | 0 | |
195 | 0.06060151 | 5 | 3 | 2 | 5 | 2 | 0 | 1 | |
213 | 0.05698628 | 5 | 4 | 2 | 3 | 2 | 2 | 2 | |
116 | 0.05274643 | 5 | 1 | 0 | 2 | 1 | 3 | 0 | |
109 | 0.05177581 | 5 | 0 | 0 | 5 | 0 | 0 | 0 | |
71 | 0.0517613 | 4 | 2 | 0 | 4 | 1 | 0 | 1 | |
45 | 0.05038795 | 4 | 1 | 0 | 2 | 0 | 2 | 1 | |
150 | 0.04978771 | 5 | 2 | 0 | 4 | 1 | 1 | 1 | |
105 | 0.04912043 | 5 | 0 | 0 | 4 | 0 | 1 | 0 | |
72 | 0.04635927 | 4 | 2 | 1 | 4 | 1 | 0 | 1 | |
36 | 0.04530474 | 4 | 0 | 0 | 2 | 1 | 2 | -1 | |
151 | 0.04508134 | 5 | 2 | 1 | 4 | 1 | 1 | 1 | |
172 | 0.04430469 | 5 | 3 | 0 | 2 | 1 | 3 | 2 | |
117 | 0.04376314 | 5 | 1 | 1 | 2 | 1 | 3 | 0 | |
60 | 0.04248608 | 4 | 2 | 0 | 1 | 0 | 3 | 2 | |
217 | 0.04197276 | 5 | 4 | 0 | 4 | 2 | 1 | 2 | |
218 | 0.03888111 | 5 | 4 | 1 | 4 | 2 | 1 | 2 | |
173 | 0.03850086 | 5 | 3 | 1 | 2 | 1 | 3 | 2 | |
44 | 0.035303 | 4 | 1 | 0 | 1 | 0 | 3 | 1 | |
9 | 0.03490011 | 3 | 0 | 0 | 1 | 0 | 2 | 0 | |
101 | 0.03441197 | 5 | 0 | 0 | 2 | 1 | 3 | -1 | |
48 | 0.03414011 | 4 | 1 | 0 | 3 | 0 | 1 | 1 | |
84 | 0.03368461 | 4 | 3 | 0 | 3 | 1 | 1 | 2 | |
79 | 0.03107613 | 4 | 3 | 0 | 1 | 0 | 3 | 3 | |
118 | 0.02983738 | 5 | 1 | 0 | 3 | 0 | 2 | 1 | |
219 | 0.02876989 | 5 | 4 | 2 | 4 | 2 | 1 | 2 | |
85 | 0.02861285 | 4 | 3 | 1 | 3 | 1 | 1 | 2 | |
102 | 0.02799696 | 5 | 0 | 0 | 3 | 0 | 2 | 0 | |
35 | 0.02760985 | 4 | 0 | 0 | 2 | 0 | 2 | 0 | |
159 | 0.02733575 | 5 | 2 | 0 | 5 | 1 | 0 | 1 | |
175 | 0.02608515 | 5 | 3 | 0 | 3 | 1 | 2 | 2 | |
11 | 0.02585193 | 3 | 0 | 0 | 2 | 1 | 1 | -1 | |
115 | 0.02467362 | 5 | 1 | 0 | 2 | 0 | 3 | 1 | |
160 | 0.02425207 | 5 | 2 | 1 | 5 | 1 | 0 | 1 | |
103 | 0.02408304 | 5 | 0 | 0 | 3 | 1 | 2 | -1 | |
176 | 0.02226139 | 5 | 3 | 1 | 3 | 1 | 2 | 2 | |
206 | 0.02145871 | 5 | 4 | 0 | 2 | 1 | 3 | 3 | |
123 | 0.0200379 | 5 | 1 | 0 | 4 | 0 | 1 | 1 | |
19 | 0.01894701 | 3 | 1 | 0 | 3 | 0 | 0 | 1 | |
61 | 0.0187315 | 4 | 2 | 0 | 2 | 0 | 2 | 2 | |
207 | 0.01850684 | 5 | 4 | 1 | 2 | 1 | 3 | 3 | |
227 | 0.0164379 | 5 | 4 | 0 | 5 | 2 | 0 | 2 | |
167 | 0.0164379 | 5 | 2 | 0 | 5 | 4 | 0 | -2 | |
168 | 0.0150879 | 5 | 2 | 1 | 5 | 4 | 0 | -2 | |
228 | 0.0150879 | 5 | 4 | 1 | 5 | 2 | 0 | 2 | |
38 | 0.0141372 | 4 | 0 | 0 | 3 | 1 | 1 | -1 | |
25 | 0.01334988 | 3 | 2 | 0 | 2 | 0 | 1 | 2 | |
140 | 0.01333106 | 5 | 2 | 0 | 2 | 0 | 3 | 2 | |
139 | 0.01270245 | 5 | 2 | 0 | 1 | 0 | 4 | 2 | |
169 | 0.0108111 | 5 | 2 | 2 | 5 | 4 | 0 | -2 | |
229 | 0.0108111 | 5 | 4 | 2 | 5 | 2 | 0 | 2 | |
170 | 0.01024004 | 5 | 3 | 0 | 1 | 0 | 4 | 3 | |
53 | 0.00975365 | 4 | 1 | 0 | 4 | 0 | 0 | 1 | |
181 | 0.00964045 | 5 | 3 | 0 | 4 | 1 | 1 | 2 | |
182 | 0.0079456 | 5 | 3 | 1 | 4 | 1 | 1 | 2 | |
106 | 0.00749649 | 5 | 0 | 0 | 4 | 1 | 1 | -1 | |
204 | 0.00655466 | 5 | 4 | 0 | 1 | 0 | 4 | 4 | |
209 | 0.00651543 | 5 | 4 | 0 | 3 | 1 | 2 | 3 | |
130 | 0.00614986 | 5 | 1 | 0 | 5 | 0 | 0 | 1 | |
143 | 0.00554792 | 5 | 2 | 0 | 3 | 0 | 2 | 2 | |
210 | 0.00525602 | 5 | 4 | 1 | 3 | 1 | 2 | 3 | |
58 | 0.004891 | 4 | 1 | 0 | 4 | 3 | 0 | -2 | |
90 | 0.004891 | 4 | 3 | 0 | 4 | 1 | 0 | 2 | |
43 | 0.00463975 | 4 | 0 | 0 | 4 | 3 | 0 | -3 | |
91 | 0.00325652 | 4 | 3 | 1 | 4 | 1 | 0 | 2 | |
59 | 0.00325652 | 4 | 1 | 1 | 4 | 3 | 0 | -2 | |
171 | 0.00316265 | 5 | 3 | 0 | 2 | 0 | 3 | 3 | |
122 | 0.00291088 | 5 | 1 | 1 | 3 | 2 | 2 | -1 | |
137 | 0.00183619 | 5 | 1 | 0 | 5 | 4 | 0 | -3 | |
108 | 0.00182084 | 5 | 0 | 0 | 4 | 3 | 1 | -3 | |
112 | 0.00161768 | 5 | 0 | 0 | 5 | 3 | 0 | -3 | |
138 | 0.00155681 | 5 | 1 | 1 | 5 | 4 | 0 | -3 | |
114 | 0.00102718 | 5 | 1 | 0 | 1 | 0 | 4 | 1 | |
80 | 4.52E-04 | 4 | 3 | 0 | 2 | 0 | 2 | 3 | |
191 | 6.50E-05 | 5 | 3 | 0 | 5 | 1 | 0 | 2 | |
135 | 6.50E-05 | 5 | 1 | 0 | 5 | 3 | 0 | -2 | |
192 | -1.63E-04 | 5 | 3 | 1 | 5 | 1 | 0 | 2 | |
136 | -1.63E-04 | 5 | 1 | 1 | 5 | 3 | 0 | -2 | |
121 | -2.14E-04 | 5 | 1 | 0 | 3 | 2 | 2 | -1 | |
113 | -2.29E-04 | 5 | 0 | 0 | 5 | 4 | 0 | -4 | |
224 | -2.29E-04 | 5 | 4 | 0 | 5 | 0 | 0 | 4 | |
215 | -2.54E-04 | 5 | 4 | 0 | 4 | 1 | 1 | 3 | |
216 | -3.56E-04 | 5 | 4 | 1 | 4 | 1 | 1 | 3 | |
205 | -4.05E-04 | 5 | 4 | 0 | 2 | 0 | 3 | 4 | |
214 | -8.34E-04 | 5 | 4 | 0 | 4 | 0 | 1 | 4 | |
64 | -0.0012912 | 4 | 2 | 0 | 3 | 0 | 1 | 2 | |
174 | -0.0013802 | 5 | 3 | 0 | 3 | 0 | 2 | 3 | |
208 | -0.001508 | 5 | 4 | 0 | 3 | 0 | 2 | 4 | |
149 | -0.0015212 | 5 | 2 | 0 | 4 | 0 | 1 | 2 | |
226 | -0.0015568 | 5 | 4 | 1 | 5 | 1 | 0 | 3 | |
190 | -0.0016177 | 5 | 3 | 0 | 5 | 0 | 0 | 3 | |
225 | -0.0018362 | 5 | 4 | 0 | 5 | 1 | 0 | 3 | |
180 | -0.0023342 | 5 | 3 | 0 | 4 | 0 | 1 | 3 | |
111 | -0.004588 | 5 | 0 | 0 | 5 | 2 | 0 | -2 | |
158 | -0.004588 | 5 | 2 | 0 | 5 | 0 | 0 | 2 | |
89 | -0.0046397 | 4 | 3 | 0 | 4 | 0 | 0 | 3 | |
129 | -0.004979 | 5 | 1 | 1 | 4 | 3 | 1 | -2 | |
128 | -0.0052935 | 5 | 1 | 0 | 4 | 3 | 1 | -2 | |
110 | -0.0061499 | 5 | 0 | 0 | 5 | 1 | 0 | -1 | |
83 | -0.0066891 | 4 | 3 | 0 | 3 | 0 | 1 | 3 | |
100 | -0.0071482 | 5 | 0 | 0 | 2 | 0 | 3 | 0 | |
107 | -0.0082961 | 5 | 0 | 0 | 4 | 2 | 1 | -2 | |
42 | -0.0088426 | 4 | 0 | 0 | 4 | 2 | 0 | -2 | |
70 | -0.0088426 | 4 | 2 | 0 | 4 | 0 | 0 | 2 | |
41 | -0.0097536 | 4 | 0 | 0 | 4 | 1 | 0 | -1 | |
104 | -0.0101811 | 5 | 0 | 0 | 3 | 2 | 2 | -2 | |
127 | -0.0142052 | 5 | 1 | 1 | 4 | 2 | 1 | -1 | |
126 | -0.0171653 | 5 | 1 | 0 | 4 | 2 | 1 | -1 | |
39 | -0.0188792 | 4 | 0 | 0 | 3 | 2 | 1 | -2 | |
13 | -0.018947 | 3 | 0 | 0 | 3 | 1 | 0 | -1 | |
28 | -0.0201081 | 3 | 2 | 0 | 3 | 0 | 0 | 2 | |
14 | -0.0201081 | 3 | 0 | 0 | 3 | 2 | 0 | -2 | |
34 | -0.022455 | 4 | 0 | 0 | 1 | 0 | 3 | 0 | |
134 | -0.0242521 | 5 | 1 | 1 | 5 | 2 | 0 | -1 | |
133 | -0.0273357 | 5 | 1 | 0 | 5 | 2 | 0 | -1 | |
52 | -0.0327681 | 4 | 1 | 1 | 3 | 2 | 1 | -1 | |
99 | -0.0365188 | 5 | 0 | 0 | 1 | 0 | 4 | 0 | |
51 | -0.0402551 | 4 | 1 | 0 | 3 | 2 | 1 | -1 | |
57 | -0.0463593 | 4 | 1 | 1 | 4 | 2 | 0 | -1 | |
56 | -0.0517613 | 4 | 1 | 0 | 4 | 2 | 0 | -1 | |
157 | -0.0579365 | 5 | 2 | 2 | 4 | 3 | 1 | -1 | |
166 | -0.0606015 | 5 | 2 | 2 | 5 | 3 | 0 | -1 | |
156 | -0.0708862 | 5 | 2 | 1 | 4 | 3 | 1 | -1 | |
165 | -0.0736796 | 5 | 2 | 1 | 5 | 3 | 0 | -1 | |
155 | -0.0742688 | 5 | 2 | 0 | 4 | 3 | 1 | -1 | |
4 | -0.0743384 | 2 | 0 | 0 | 2 | 1 | 0 | -1 | |
164 | -0.077144 | 5 | 2 | 0 | 5 | 3 | 0 | -1 | |
23 | -0.1115085 | 3 | 1 | 1 | 3 | 2 | 0 | -1 | |
203 | -0.1186699 | 5 | 3 | 3 | 5 | 4 | 0 | -1 | |
22 | -0.1191095 | 3 | 1 | 0 | 3 | 2 | 0 | -1 | |
78 | -0.1194392 | 4 | 2 | 2 | 4 | 3 | 0 | -1 | |
77 | -0.1403201 | 4 | 2 | 1 | 4 | 3 | 0 | -1 | |
76 | -0.145387 | 4 | 2 | 0 | 4 | 3 | 0 | -1 | |
202 | -0.1461922 | 5 | 3 | 2 | 5 | 4 | 0 | -1 | |
201 | -0.1576577 | 5 | 3 | 1 | 5 | 4 | 0 | -1 | |
200 | -0.1608919 | 5 | 3 | 0 | 5 | 4 | 0 | -1 |
1.Calculation of the One-Electron Two-Center Integrals Over Slater-Type Orbitals by Means of the Ellipsoidal Coordinates Method by SIDI MOHAMED MEKELLECHE, ABDELLATIF BABA-AHMED（1996）
2..Evaluation of Two-center One- and Two-electron Integrals over Slater Type Orbitals by YAKAR, Yusuf , ÖZMEN, Ayhan,ATAV, Ülfet （2006）
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