现在共得到了两种STO技术路线计算重叠积分的方法,这次比较这两种方法。
n | l | n' | l' | λ | ζ | ζ' | R | YAKAR, Yusuf | 计算值1 | 计算值2 | 计算值1/计算值2 | |
2 | 1 | 3 | 2 | 1 | 4.2 | 4.4 | 2.5 | -0.012921365 | -0.012921365 | -0.012921365 | 1 | |
3 | 2 | 2 | 1 | 0 | 2.3 | 2.3 | 2.5 | -0.225219667 | -0.225219667 | -0.225219667 | 1 | |
3 | 2 | 3 | 2 | 2 | 5.8 | 4.5 | 0.2 | 0.878358705 | 0.878358707 | 0.878358703 | 1.000000006 | |
3 | 2 | 3 | 2 | 1 | 2 | 4.4 | 8.7 | -6.31466E-06 | -6.31568E-06 | -0.00000600 | 1.053208605 | |
4 | 3 | 5 | 2 | 1 | 1.5 | 0.5 | 15 | -0.012890231 | -0.012890231 | -0.012890232 | 0.999999923 | |
5 | 3 | 6 | 4 | 3 | 1.5 | 1 | 0.1 | -0.02594645 | 0 | -8497.078946 | 0 | |
4 | 3 | 8 | 5 | 2 | 3.6 | 3.7 | 0.1 | 0.008313613 | 1.55131E+18 | 1.99E+18 | 0.778677829 | |
6 | 4 | 12 | 4 | 4 | 3.5 | 0.5 | 20 | 1.1907E-05 | ||||
5 | 3 | 8 | 5 | 3 | 2.5 | 2 | 2.2 | 0.414308041 | ||||
10 | 5 | 5 | 4 | 2 | 0.3 | 0.1 | 10 | 0.244313116 | ||||
15 | 12 | 10 | 8 | 3 | 4 | 2.5 | 1.5 | 0.145246101 | ||||
22 | 20 | 24 | 18 | 15 | 1.5 | 3.5 | 0.8 | 0.00989114 | ||||
John A. Pople | ||||||||||||
<1s|1s> | 1 | 0 | 1 | 0 | 0 | 8.7 | 1 | 1.733 | 0.0548 | 0.054840104 | 0.054840104 | 1 |
<2s|1s> | 2 | 0 | 1 | 0 | 0 | 2.6 | 1 | 1.733 | 0.4717 | 0.47170064 | 0.47170064 | 1 |
<2p0|1s> | 2 | 1 | 1 | 0 | 0 | 2.6 | 1 | 1.733 | 0.2989 | 0.29891182 | 0.29891182 | 1 |
SIDI MOHAMED MEKELLECHE | ||||||||||||
<1s|1s> | 1 | 0 | 1 | 0 | 0 | 2.2 | 1.5 | 2 | 0.231371106 | 0.231371106 | 0.231371106 | 1 |
<1s|1s> | 1 | 0 | 1 | 0 | 0 | 5.5 | 1.5 | 2 | 0.059125939 | 0.059125939 | 0.059125939 | 1 |
<1s|1s> | 1 | 0 | 1 | 0 | 0 | 7.7 | 1.5 | 2 | 0.0350548 | 0.0350548 | 0.0350548 | 1 |
<1s|1s> | 1 | 0 | 1 | 0 | 0 | 9.9 | 1.5 | 2 | 0.02383635 | 0.02383635 | 0.02383635 | 1 |
<1s|1s> | 1 | 0 | 1 | 0 | 0 | 10 | 10 | 1.4 | 6.67995E-05 | 6.67995E-05 | 6.68E-05 | 1.000000001 |
<5s|5s> | 5 | 0 | 5 | 0 | 0 | 0.1 | 0.1 | 1.4 | 0.999637189 | 0.999637189 | 0.999637189 | 1 |
<1s|2p0> | 1 | 0 | 2 | 1 | 0 | 10 | 2 | 1.4 | -0.11741379 | -0.11741379 | -0.11741379 | 1 |
<4s|4p0> | 4 | 0 | 4 | 1 | 0 | 0.5 | 0.4 | 1.4 | -0.123035214 | -0.123035185 | -0.123035188 | 0.99999998 |
<2p0|2p0> | 2 | 1 | 2 | 1 | 0 | 2 | 2 | 1.4 | -0.100740382 | -0.100740382 | -0.100740382 | 1 |
<1s|1s> | 1 | 0 | 1 | 0 | 0 | 7.7 | 1.5 | 1.4 | 0.084173622 | 0.084173622 | 0.084173622 | 1 |
<3d1|3d1> | 3 | 2 | 3 | 2 | 1 | 6.5 | 2 | 1.4 | -0.095957753 | -0.095957753 | -0.095957753 | 1 |
<4s|4p0> | 4 | 0 | 4 | 1 | 0 | 1.5 | 0.3 | 1.4 | -0.047652957 | -0.047652957 | -0.047652957 | 1 |
计算结果表明,这两种方法计算结果精度相当,数据很一致。第二种方法要比第一种方法慢。由于积分原因这两种方法的主量子数都只能到5,超过5会出现错误。