RETURN

(5p 1 ) 2 P       Z=50       Sn +

F( r ) = Σ j   C j   S nl ( α j ,r) Y l,m ( r )

Table 1.

ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:

Clementi E., Roetti C. // Atomic data and Nuclear data Tables v.14, 177-478 (1974)

j S nl j (α j ,r) C j
nl j α j 1s - electron 2s - electron 3s - electron 4s - electron 5s - electron
1 1s 51.222400 0.871900 0.029450 0.010280 0.003020 0.000600
2 1s 34.308200 0.149670 0.509120 0.228950 0.102000 0.032060
3 2s 24.726100 -0.088180 -0.182010 0.412930 0.194380 0.055740
4 2s 21.525400 0.072460 -1.024280 -1.163730 -0.532700 -0.159690
5 3s 15.574800 -0.010760 -0.044780 0.021770 -0.065420 -0.030620
6 3s 11.078900 0.004430 0.007290 1.177400 0.786900 0.267450
7 4s 6.400880 -0.001430 -0.001360 0.034450 -0.841090 -0.355440
8 4s 4.372570 0.001190 0.001180 -0.012830 -0.374970 -0.071300
9 5s 3.180080 -0.000800 -0.000750 0.006320 0.005880 0.318010
10 5s 2.310600 0.000540 0.000490 -0.003700 -0.002090 0.485490
11 5s 1.635030 -0.000160 -0.000150 0.001020 -0.000010 0.324250
ORB.ENERGY,a.u. -1041.522900 -157.277070 -31.895730 -5.806930 -0.730910
NORM 1.000016 0.999980 0.999994 0.999997 0.999998
< R > 0.030420 0.131247 0.350516 0.850321 2.470168
< R2 > 0.001238 0.020241 0.140236 0.816203 6.905611
< 1/R > 49.475606 11.330443 4.104220 1.602275 0.511827
< 1/R**2 > 4911.768174 521.345921 103.168223 20.099375 2.048866
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 32.557600 -0.132640 -0.029150 0.009050 -0.002180
2 2p 21.410800 -0.869350 -0.484590 0.209730 -0.055150
3 3p 11.365600 -0.034020 0.971280 -0.426660 0.111740
4 3p 8.234690 0.024340 0.156810 -0.275590 0.082710
5 4p 6.839780 -0.009670 0.016260 0.667340 -0.213810
6 4p 4.422400 0.003660 -0.005750 0.602200 -0.170920
7 5p 3.514010 -0.001510 0.003300 0.013160 0.108700
8 5p 2.245290 0.000500 -0.001240 0.010970 0.538030
9 5p 1.438830 -0.000140 0.000360 -0.002310 0.493200
ORB.ENERGY,a.u. -146.787850 -27.505350 -4.262370 -0.507460
NORM 1.000004 0.999997 1.000003 0.999998
< R > 0.112171 0.342102 0.902300 2.971077
< R2 > 0.015306 0.135558 0.928220 10.024629
< 1/R > 11.306101 4.016353 1.491101 0.420152
< 1/R**2 > 173.114822 34.087049 6.373749 0.539552
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 18.024800 -0.216640 -0.081290
2 3d 10.383800 -0.794740 -0.300650
3 4d 6.404450 -0.058590 0.374270
4 4d 4.053700 0.013180 0.579380
5 4d 2.541470 -0.003250 0.206400
ORB.ENERGY,a.u. -19.460230 -1.662490
NORM 0.999998 0.999989
< R > 0.313641 1.078117
< R2 > 0.116383 1.369116
< 1/R > 3.862793 1.222898
< 1/R**2 > 18.652273 2.737919

Total Energy= -6027.68179416 a.u.

Kinetic Energy= 6022.53289122 a.u.

Potential Energy= -12050.21468539 a.u.

Virial Ratio = -2.00085494

***** TESTING *****

1.0 - <1s 1s> = -0.1613E-04

1.0 - <2s 2s> = 0.2023E-04

1.0 - <3s 3s> = 0.6006E-05

1.0 - <4s 4s> = 0.3002E-05

1.0 - <5s 5s> = 0.1961E-05

1.0 - <2p 2p> = -0.4407E-05

1.0 - <3p 3p> = 0.3021E-05

1.0 - <4p 4p> = -0.3392E-05

1.0 - <5p 5p> = 0.1860E-05

1.0 - <3d 3d> = 0.2128E-05

1.0 - <4d 4d> = 0.1105E-04

<1s 2s> = 0.1832E-05

<1s 3s> = -0.2241E-05

<2s 3s> = 0.4509E-05

<1s 4s> = 0.2918E-05

<2s 4s> = -0.8619E-05

<3s 4s> = 0.1335E-04

<1s 5s> = 0.8056E-05

<2s 5s> = 0.6811E-06

<3s 5s> = -0.3260E-05

<4s 5s> = -0.1584E-05

<2p 3p> = -0.8890E-05

<2p 4p> = -0.2645E-05

<3p 4p> = -0.5162E-05

<2p 5p> = 0.4249E-05

<3p 5p> = 0.2513E-05

<4p 5p> = 0.3560E-06

<3d 4d> = -0.5943E-05

RETURN