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推导重叠积分的详细展开式 STO overlap integrals
2022-07-27 10:26:00 【黑榆】
计算重叠积分的程序在
得到的计算方法
Sab(doubleR,doubleza,doublezb, intn1,intL1 ,intm ,intn2 ,intL2 )
设R=1，za=1，zb=1将n<=5,n1<=5的所有不重复的238种情况都算了出来用openscad画成图，比如
0.324963963 | 5 | 3 | 1 | 4 | 2 |
用量子数作为每条海星触角的长度，最上面的是m，顺时针分别是L,n,n1,L2.用积分值作为中心在x轴的位置。
分布并不均匀，在0.85-0.98，和0-0.1这两段分布密集。
统计n==n1&&L==L1这种情况
这些形态仅仅出现于图像右侧数值较大的区间，表明这种对称结构更有利与重叠。
从图中可以清楚的看到
1 | 0.9819 | 5 | 0 | 0 | 5 | 0 |
3 | 0.9769 | 4 | 0 | 0 | 4 | 0 |
6 | 0.9682 | 3 | 0 | 0 | 3 | 0 |
11 | 0.9483 | 2 | 0 | 0 | 2 | 0 |
这几组数据的位置。但是
34 | 0.8587098 | 4 | 2 | 0 | 4 | 2 |
35 | 0.8583854 | 1 | 0 | 0 | 1 | 0 |
36 | 0.8571757 | 5 | 3 | 1 | 5 | 3 |
这组数据
0.8583854 | 1 | 0 | 0 | 1 | 0 |
夹在两组数据中间不是很明显。
一个可用于估算的规律
|n-n1| | |L-L1| | |
Sab | a | b |
两个主量子数的差的绝对值a和两个角量子数的差的绝对值b，a和b越小Sab越大，b越大Sab越小，当b相等的时候，a越大Sab越小。
192 | -7.35E-04 | 5 | 4 | 0 | 3 | 0 | 2 | 4 | |
193 | -8.52E-04 | 5 | 4 | 0 | 4 | 0 | 1 | 4 |
但并不绝对，比如这两组数的b都等于4。确实是Sab绝对值比较小的，但是192的a=2，193的a=1，但是193的数值的绝对值要小于192.所以差值b更有价值。
Sab | N | L | m | N' | L' | a | b | ||
1 | 0.9818691 | 5 | 0 | 0 | 5 | 0 | 0 | 0 | |
2 | 0.9802562 | 5 | 1 | 1 | 5 | 1 | 0 | 0 | |
3 | 0.9768779 | 4 | 0 | 0 | 4 | 0 | 0 | 0 | |
4 | 0.9734079 | 5 | 2 | 2 | 5 | 2 | 0 | 0 | |
5 | 0.9719247 | 4 | 1 | 1 | 4 | 1 | 0 | 0 | |
6 | 0.9681653 | 3 | 0 | 0 | 3 | 0 | 0 | 0 | |
7 | 0.9649196 | 5 | 3 | 3 | 5 | 3 | 0 | 0 | |
8 | 0.9601292 | 4 | 2 | 2 | 4 | 2 | 0 | 0 | |
9 | 0.9557787 | 5 | 4 | 4 | 5 | 4 | 0 | 0 | |
10 | 0.954618 | 3 | 1 | 1 | 3 | 1 | 0 | 0 | |
11 | 0.9483114 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | |
12 | 0.946365 | 4 | 3 | 3 | 4 | 3 | 0 | 0 | |
13 | 0.9412723 | 5 | 1 | 0 | 5 | 1 | 0 | 0 | |
14 | 0.9319613 | 3 | 2 | 2 | 3 | 2 | 0 | 0 | |
15 | 0.9314828 | 5 | 0 | 0 | 4 | 0 | 1 | 0 | |
16 | 0.9278657 | 5 | 1 | 1 | 4 | 1 | 1 | 0 | |
17 | 0.9209985 | 5 | 2 | 1 | 5 | 2 | 0 | 0 | |
18 | 0.9190684 | 5 | 2 | 2 | 4 | 2 | 1 | 0 | |
19 | 0.91674 | 4 | 1 | 0 | 4 | 1 | 0 | 0 | |
20 | 0.9137822 | 4 | 0 | 0 | 3 | 0 | 1 | 0 | |
21 | 0.9087159 | 5 | 3 | 3 | 4 | 3 | 1 | 0 | |
22 | 0.907436 | 2 | 1 | 1 | 2 | 1 | 0 | 0 | |
23 | 0.9047617 | 4 | 1 | 1 | 3 | 1 | 1 | 0 | |
24 | 0.9045495 | 5 | 2 | 0 | 5 | 2 | 0 | 0 | |
25 | 0.8961804 | 5 | 3 | 2 | 5 | 3 | 0 | 0 | |
26 | 0.889093 | 4 | 2 | 2 | 3 | 2 | 1 | 0 | |
27 | 0.88675 | 5 | 1 | 0 | 4 | 1 | 1 | 0 | |
28 | 0.8835967 | 3 | 0 | 0 | 2 | 0 | 1 | 0 | |
29 | 0.8822433 | 4 | 2 | 1 | 4 | 2 | 0 | 0 | |
30 | 0.8697456 | 5 | 4 | 3 | 5 | 4 | 0 | 0 | |
31 | 0.8663269 | 3 | 1 | 0 | 3 | 1 | 0 | 0 | |
32 | 0.8608312 | 5 | 2 | 1 | 4 | 2 | 1 | 0 | |
33 | 0.8597157 | 3 | 1 | 1 | 2 | 1 | 1 | 0 | |
34 | 0.8587098 | 4 | 2 | 0 | 4 | 2 | 0 | 0 | |
35 | 0.8583854 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | |
36 | 0.8571757 | 5 | 3 | 1 | 5 | 3 | 0 | 0 | |
37 | 0.8445121 | 5 | 3 | 0 | 5 | 3 | 0 | 0 | |
38 | 0.84449 | 4 | 1 | 0 | 3 | 1 | 1 | 0 | |
39 | 0.8428137 | 4 | 3 | 2 | 4 | 3 | 0 | 0 | |
40 | 0.8427271 | 5 | 2 | 0 | 4 | 2 | 1 | 0 | |
41 | 0.8307908 | 5 | 3 | 2 | 4 | 3 | 1 | 0 | |
42 | 0.814182 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | |
43 | 0.8123278 | 5 | 4 | 2 | 5 | 4 | 0 | 0 | |
44 | 0.8023275 | 3 | 2 | 1 | 3 | 2 | 0 | 0 | |
45 | 0.7992005 | 4 | 2 | 1 | 3 | 2 | 1 | 0 | |
46 | 0.7871872 | 5 | 3 | 1 | 4 | 3 | 1 | 0 | |
47 | 0.7864445 | 4 | 3 | 1 | 4 | 3 | 0 | 0 | |
48 | 0.7794294 | 5 | 0 | 0 | 3 | 0 | 2 | 0 | |
49 | 0.7793661 | 5 | 4 | 1 | 5 | 4 | 0 | 0 | |
50 | 0.773115 | 5 | 3 | 0 | 4 | 3 | 1 | 0 | |
51 | 0.7728258 | 4 | 2 | 0 | 3 | 2 | 1 | 0 | |
52 | 0.771966 | 5 | 1 | 1 | 3 | 1 | 2 | 0 | |
53 | 0.768617 | 5 | 4 | 0 | 5 | 4 | 0 | 0 | |
54 | 0.7684333 | 4 | 3 | 0 | 4 | 3 | 0 | 0 | |
55 | 0.7672914 | 3 | 2 | 0 | 3 | 2 | 0 | 0 | |
56 | 0.7610889 | 5 | 2 | 2 | 3 | 2 | 2 | 0 | |
57 | 0.7567289 | 3 | 1 | 0 | 2 | 1 | 1 | 0 | |
58 | 0.7384025 | 5 | 1 | 0 | 3 | 1 | 2 | 0 | |
59 | 0.7357589 | 2 | 1 | 0 | 2 | 1 | 0 | 0 | |
60 | 0.7234408 | 4 | 0 | 0 | 2 | 0 | 2 | 0 | |
61 | 0.7074277 | 4 | 1 | 1 | 2 | 1 | 2 | 0 | |
62 | 0.7065499 | 5 | 2 | 1 | 3 | 2 | 2 | 0 | |
63 | 0.6895803 | 5 | 2 | 0 | 3 | 2 | 2 | 0 | |
64 | 0.6583625 | 4 | 1 | 0 | 2 | 1 | 2 | 0 | |
65 | 0.6282019 | 3 | 0 | 0 | 1 | 0 | 2 | 0 | |
66 | 0.5437429 | 5 | 0 | 0 | 2 | 0 | 3 | 0 | |
67 | 0.5319514 | 5 | 1 | 1 | 2 | 1 | 3 | 0 | |
68 | 0.514994 | 5 | 1 | 0 | 2 | 1 | 3 | 0 | |
69 | 0.4345899 | 4 | 0 | 0 | 1 | 0 | 3 | 0 | |
70 | 0.4291927 | 2 | 1 | 0 | 1 | 0 | 1 | 1 | |
71 | 0.4092483 | 5 | 4 | 0 | 4 | 3 | 1 | 1 | |
72 | 0.4023669 | 4 | 3 | 0 | 3 | 2 | 1 | 1 | |
73 | 0.400623 | 5 | 4 | 1 | 4 | 3 | 1 | 1 | |
74 | 0.3877988 | 4 | 3 | 1 | 3 | 2 | 1 | 1 | |
75 | 0.3873047 | 3 | 2 | 0 | 2 | 1 | 1 | 1 | |
76 | 0.3704592 | 3 | 2 | 1 | 2 | 1 | 1 | 1 | |
77 | 0.3703952 | 5 | 4 | 2 | 4 | 3 | 1 | 1 | |
78 | 0.3573069 | 5 | 4 | 0 | 5 | 3 | 0 | 1 | |
79 | 0.3546392 | 5 | 3 | 0 | 3 | 2 | 2 | 1 | |
80 | 0.3489421 | 5 | 4 | 1 | 5 | 3 | 0 | 1 | |
81 | 0.3403041 | 3 | 1 | 0 | 1 | 0 | 2 | 1 | |
82 | 0.3401222 | 5 | 3 | 0 | 4 | 2 | 1 | 1 | |
83 | 0.3399583 | 5 | 3 | 1 | 3 | 2 | 2 | 1 | |
84 | 0.3381624 | 4 | 3 | 0 | 4 | 2 | 0 | 1 | |
85 | 0.3334882 | 4 | 2 | 0 | 2 | 1 | 2 | 1 | |
86 | 0.3294981 | 4 | 3 | 2 | 3 | 2 | 1 | 1 | |
87 | 0.324964 | 5 | 3 | 1 | 4 | 2 | 1 | 1 | |
88 | 0.3240519 | 4 | 3 | 1 | 4 | 2 | 0 | 1 | |
89 | 0.3202759 | 5 | 4 | 2 | 5 | 3 | 0 | 1 | |
90 | 0.3141428 | 4 | 2 | 0 | 3 | 1 | 1 | 1 | |
91 | 0.3077319 | 4 | 2 | 1 | 2 | 1 | 2 | 1 | |
92 | 0.3063677 | 3 | 2 | 0 | 3 | 1 | 0 | 1 | |
93 | 0.2998824 | 3 | 1 | 0 | 2 | 0 | 1 | 1 | |
94 | 0.2992669 | 5 | 4 | 3 | 4 | 3 | 1 | 1 | |
95 | 0.2852467 | 4 | 2 | 1 | 3 | 1 | 1 | 1 | |
96 | 0.2846481 | 5 | 2 | 0 | 3 | 1 | 2 | 1 | |
97 | 0.2832251 | 5 | 3 | 2 | 3 | 2 | 2 | 1 | |
98 | 0.2830094 | 5 | 3 | 0 | 5 | 2 | 0 | 1 | |
99 | 0.2815132 | 3 | 2 | 1 | 3 | 1 | 0 | 1 | |
100 | 0.2813302 | 5 | 0 | 0 | 1 | 0 | 4 | 0 | |
101 | 0.2761139 | 2 | 1 | 0 | 2 | 0 | 0 | 1 | |
102 | 0.2709401 | 4 | 1 | 0 | 2 | 0 | 2 | 1 | |
103 | 0.2696303 | 4 | 3 | 2 | 4 | 2 | 0 | 1 | |
104 | 0.2695622 | 5 | 3 | 1 | 5 | 2 | 0 | 1 | |
105 | 0.2677672 | 5 | 3 | 2 | 4 | 2 | 1 | 1 | |
106 | 0.2582365 | 5 | 2 | 0 | 2 | 1 | 3 | 1 | |
107 | 0.2570147 | 5 | 2 | 0 | 4 | 1 | 1 | 1 | |
108 | 0.2555019 | 5 | 4 | 3 | 5 | 3 | 0 | 1 | |
109 | 0.255456 | 5 | 2 | 1 | 3 | 1 | 2 | 1 | |
110 | 0.2426919 | 4 | 2 | 0 | 4 | 1 | 0 | 1 | |
111 | 0.2381457 | 4 | 1 | 0 | 1 | 0 | 3 | 1 | |
112 | 0.2325447 | 5 | 2 | 1 | 2 | 1 | 3 | 1 | |
113 | 0.2290848 | 5 | 2 | 1 | 4 | 1 | 1 | 1 | |
114 | 0.2240867 | 4 | 1 | 0 | 3 | 0 | 1 | 1 | |
115 | 0.2214044 | 5 | 1 | 0 | 3 | 0 | 2 | 1 | |
116 | 0.2198889 | 5 | 3 | 2 | 5 | 2 | 0 | 1 | |
117 | 0.2177084 | 5 | 1 | 0 | 2 | 0 | 3 | 1 | |
118 | 0.216849 | 4 | 2 | 1 | 4 | 1 | 0 | 1 | |
119 | 0.1984773 | 5 | 2 | 0 | 5 | 1 | 0 | 1 | |
120 | 0.188661 | 3 | 1 | 0 | 3 | 0 | 0 | 1 | |
121 | 0.1783527 | 5 | 1 | 0 | 4 | 0 | 1 | 1 | |
122 | 0.1753695 | 5 | 2 | 1 | 5 | 1 | 0 | 1 | |
123 | 0.1548694 | 5 | 1 | 0 | 1 | 0 | 4 | 1 | |
124 | 0.1423177 | 4 | 1 | 0 | 4 | 0 | 0 | 1 | |
125 | 0.121394 | 3 | 2 | 0 | 1 | 0 | 2 | 2 | |
126 | 0.1142063 | 5 | 1 | 0 | 5 | 0 | 0 | 1 | |
127 | 0.1103289 | 5 | 4 | 0 | 3 | 2 | 2 | 2 | |
128 | 0.1086359 | 4 | 3 | 0 | 2 | 1 | 2 | 2 | |
129 | 0.102216 | 5 | 4 | 1 | 3 | 2 | 2 | 2 | |
130 | 0.0946711 | 4 | 3 | 1 | 2 | 1 | 2 | 2 | |
131 | 0.0818823 | 4 | 2 | 0 | 1 | 0 | 3 | 2 | |
132 | 0.0818377 | 5 | 3 | 0 | 2 | 1 | 3 | 2 | |
133 | 0.0797483 | 5 | 4 | 0 | 4 | 2 | 1 | 2 | |
134 | 0.0757918 | 5 | 4 | 2 | 3 | 2 | 2 | 2 | |
135 | 0.0735837 | 5 | 4 | 1 | 4 | 2 | 1 | 2 | |
136 | 0.0697196 | 5 | 3 | 1 | 2 | 1 | 3 | 2 | |
137 | 0.069181 | 4 | 3 | 0 | 3 | 1 | 1 | 2 | |
138 | 0.0648887 | 5 | 3 | 0 | 3 | 1 | 2 | 2 | |
139 | 0.0586271 | 4 | 3 | 1 | 3 | 1 | 1 | 2 | |
140 | 0.0553025 | 4 | 2 | 0 | 2 | 0 | 2 | 2 | |
141 | 0.0546502 | 5 | 3 | 1 | 3 | 1 | 2 | 2 | |
142 | 0.0537932 | 5 | 4 | 2 | 4 | 2 | 1 | 2 | |
143 | 0.0533995 | 3 | 2 | 0 | 2 | 0 | 1 | 2 | |
144 | 0.0514612 | 5 | 2 | 0 | 1 | 0 | 4 | 2 | |
145 | 0.0482198 | 5 | 2 | 0 | 5 | 4 | 0 | -2 | |
146 | 0.0482198 | 5 | 4 | 0 | 5 | 2 | 0 | 2 | |
147 | 0.0478038 | 5 | 2 | 0 | 2 | 0 | 3 | 2 | |
148 | 0.0443232 | 5 | 2 | 1 | 5 | 4 | 0 | -2 | |
149 | 0.0443232 | 5 | 4 | 1 | 5 | 2 | 0 | 2 | |
150 | 0.0395916 | 5 | 3 | 0 | 4 | 1 | 1 | 2 | |
151 | 0.0372991 | 5 | 0 | 0 | 2 | 1 | 3 | -1 | |
152 | 0.0329164 | 5 | 3 | 1 | 4 | 1 | 1 | 2 | |
153 | 0.0321154 | 4 | 1 | 0 | 4 | 3 | 0 | -2 | |
154 | 0.0321154 | 4 | 3 | 0 | 4 | 1 | 0 | 2 | |
155 | 0.0319984 | 5 | 2 | 2 | 5 | 4 | 0 | -2 | |
156 | 0.0319984 | 5 | 4 | 2 | 5 | 2 | 0 | 2 | |
157 | 0.0285431 | 5 | 2 | 0 | 3 | 0 | 2 | 2 | |
158 | 0.0264475 | 4 | 1 | 1 | 4 | 3 | 0 | -2 | |
159 | 0.0264475 | 4 | 3 | 1 | 4 | 1 | 0 | 2 | |
160 | 0.0255921 | 4 | 3 | 0 | 1 | 0 | 3 | 3 | |
161 | 0.0220049 | 5 | 4 | 0 | 2 | 1 | 3 | 3 | |
162 | 0.0201704 | 4 | 2 | 0 | 3 | 0 | 1 | 2 | |
163 | 0.0182601 | 5 | 4 | 1 | 2 | 1 | 3 | 3 | |
164 | 0.0175271 | 5 | 1 | 0 | 5 | 3 | 0 | -2 | |
165 | 0.0175271 | 5 | 3 | 0 | 5 | 1 | 0 | 2 | |
166 | 0.0149747 | 5 | 3 | 0 | 1 | 0 | 4 | 3 | |
167 | 0.0142943 | 5 | 1 | 1 | 5 | 3 | 0 | -2 | |
168 | 0.0142943 | 5 | 3 | 1 | 5 | 1 | 0 | 2 | |
169 | 0.0114732 | 5 | 4 | 0 | 3 | 1 | 2 | 3 | |
170 | 0.0093107 | 5 | 4 | 1 | 3 | 1 | 2 | 3 | |
171 | 0.0081298 | 5 | 1 | 0 | 4 | 3 | 1 | -2 | |
172 | 0.0080881 | 5 | 2 | 0 | 4 | 0 | 1 | 2 | |
173 | 0.0077874 | 5 | 3 | 0 | 2 | 0 | 3 | 3 | |
174 | 0.0075386 | 4 | 3 | 0 | 2 | 0 | 2 | 3 | |
175 | 0.0062556 | 5 | 1 | 1 | 4 | 3 | 1 | -2 | |
176 | 0.0048457 | 4 | 0 | 0 | 4 | 3 | 0 | -3 | |
177 | 0.0043698 | 5 | 4 | 0 | 1 | 0 | 4 | 4 | |
178 | 0.0037823 | 5 | 0 | 0 | 4 | 3 | 1 | -3 | |
179 | 0.003656 | 3 | 0 | 0 | 3 | 2 | 0 | -2 | |
180 | 0.003656 | 3 | 2 | 0 | 3 | 0 | 0 | 2 | |
181 | 0.0035649 | 5 | 4 | 0 | 4 | 1 | 1 | 3 | |
182 | 0.0031733 | 5 | 0 | 0 | 5 | 3 | 0 | -3 | |
183 | 0.0027998 | 5 | 4 | 1 | 4 | 1 | 1 | 3 | |
184 | 8.80E-04 | 5 | 3 | 0 | 3 | 0 | 2 | 3 | |
185 | 8.11E-04 | 5 | 4 | 0 | 2 | 0 | 3 | 4 | |
186 | 4.48E-04 | 5 | 1 | 0 | 5 | 4 | 0 | -3 | |
187 | 4.27E-04 | 5 | 1 | 1 | 5 | 4 | 0 | -3 | |
188 | -4.27E-04 | 5 | 4 | 1 | 5 | 1 | 0 | 3 | |
189 | -4.48E-04 | 5 | 4 | 0 | 5 | 1 | 0 | 3 | |
190 | -5.09E-04 | 5 | 0 | 0 | 5 | 4 | 0 | -4 | |
191 | -5.09E-04 | 5 | 4 | 0 | 5 | 0 | 0 | 4 | |
192 | -7.35E-04 | 5 | 4 | 0 | 3 | 0 | 2 | 4 | |
193 | -8.52E-04 | 5 | 4 | 0 | 4 | 0 | 1 | 4 | |
194 | -0.002477 | 4 | 3 | 0 | 3 | 0 | 1 | 3 | |
195 | -0.002569 | 5 | 3 | 0 | 4 | 0 | 1 | 3 | |
196 | -0.003173 | 5 | 3 | 0 | 5 | 0 | 0 | 3 | |
197 | -0.003952 | 4 | 0 | 0 | 4 | 2 | 0 | -2 | |
198 | -0.003952 | 4 | 2 | 0 | 4 | 0 | 0 | 2 | |
199 | -0.004846 | 4 | 3 | 0 | 4 | 0 | 0 | 3 | |
200 | -0.005198 | 5 | 0 | 0 | 3 | 1 | 2 | -1 | |
201 | -0.005937 | 5 | 0 | 0 | 5 | 2 | 0 | -2 | |
202 | -0.005937 | 5 | 2 | 0 | 5 | 0 | 0 | 2 | |
203 | -0.010463 | 4 | 0 | 0 | 2 | 1 | 2 | -1 | |
204 | -0.01447 | 5 | 0 | 0 | 4 | 2 | 1 | -2 | |
205 | -0.01696 | 4 | 0 | 0 | 3 | 2 | 1 | -2 | |
206 | -0.019512 | 5 | 0 | 0 | 3 | 2 | 2 | -2 | |
207 | -0.062508 | 5 | 0 | 0 | 4 | 1 | 1 | -1 | |
208 | -0.080462 | 4 | 0 | 0 | 3 | 1 | 1 | -1 | |
209 | -0.088896 | 5 | 1 | 1 | 3 | 2 | 2 | -1 | |
210 | -0.103246 | 5 | 1 | 0 | 3 | 2 | 2 | -1 | |
211 | -0.113749 | 3 | 0 | 0 | 2 | 1 | 1 | -1 | |
212 | -0.114206 | 5 | 0 | 0 | 5 | 1 | 0 | -1 | |
213 | -0.139454 | 5 | 1 | 1 | 4 | 2 | 1 | -1 | |
214 | -0.142318 | 4 | 0 | 0 | 4 | 1 | 0 | -1 | |
215 | -0.15871 | 5 | 1 | 0 | 4 | 2 | 1 | -1 | |
216 | -0.174833 | 4 | 1 | 1 | 3 | 2 | 1 | -1 | |
217 | -0.175369 | 5 | 1 | 1 | 5 | 2 | 0 | -1 | |
218 | -0.188661 | 3 | 0 | 0 | 3 | 1 | 0 | -1 | |
219 | -0.192646 | 5 | 2 | 2 | 4 | 3 | 1 | -1 | |
220 | -0.196561 | 4 | 1 | 0 | 3 | 2 | 1 | -1 | |
221 | -0.198477 | 5 | 1 | 0 | 5 | 2 | 0 | -1 | |
222 | -0.216849 | 4 | 1 | 1 | 4 | 2 | 0 | -1 | |
223 | -0.219889 | 5 | 2 | 2 | 5 | 3 | 0 | -1 | |
224 | -0.235489 | 5 | 2 | 1 | 4 | 3 | 1 | -1 | |
225 | -0.242692 | 4 | 1 | 0 | 4 | 2 | 0 | -1 | |
226 | -0.24698 | 5 | 2 | 0 | 4 | 3 | 1 | -1 | |
227 | -0.255502 | 5 | 3 | 3 | 5 | 4 | 0 | -1 | |
228 | -0.269562 | 5 | 2 | 1 | 5 | 3 | 0 | -1 | |
229 | -0.26963 | 4 | 2 | 2 | 4 | 3 | 0 | -1 | |
230 | -0.276114 | 2 | 0 | 0 | 2 | 1 | 0 | -1 | |
231 | -0.281513 | 3 | 1 | 1 | 3 | 2 | 0 | -1 | |
232 | -0.283009 | 5 | 2 | 0 | 5 | 3 | 0 | -1 | |
233 | -0.306368 | 3 | 1 | 0 | 3 | 2 | 0 | -1 | |
234 | -0.320276 | 5 | 3 | 2 | 5 | 4 | 0 | -1 | |
235 | -0.324052 | 4 | 2 | 1 | 4 | 3 | 0 | -1 | |
236 | -0.338162 | 4 | 2 | 0 | 4 | 3 | 0 | -1 | |
237 | -0.348942 | 5 | 3 | 1 | 5 | 4 | 0 | -1 | |
238 | -0.357307 | 5 | 3 | 0 | 5 | 4 | 0 | -1 |
《量子化学》徐光宪 p545
SIDI MOHAMED MEKELLECHE, ABDELLATIF BABA-AHMED
Calculation of the One-Electron Two-Center Integrals Over Slater-Type Orbitals by Means of the Ellipsoidal Coordinates Method (1996)
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