RETURN

(5p 5 ) 2 P       Z=53       I 0

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

Table 2.

ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:

Bunge C.F. et all, // Atomic Data and Nuclear Data Tables 53,113-162(1993)

Bunge C.F. at all //Phys. Rev. A46, 3691-3696(1992)

www.ccl.net/cca/data/atomic-RHF-wavefunctions/index.shtml

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 53.923200 -0.964645 0.313262 0.139548 0.062924 0.021403
2 2s 46.377800 -0.041350 0.233029 0.123356 0.057894 0.019834
3 2s 25.320000 0.002077 -0.998597 -0.533745 -0.250833 -0.086007
4 3s 67.136000 -0.003875 0.000169 0.000411 0.000140 0.000065
5 3s 16.530000 -0.000063 -0.304908 -0.436540 -0.219917 -0.078592
6 3s 11.743000 0.000273 0.292959 1.788202 1.016648 0.365055
7 4s 31.198200 -0.000950 -0.111008 -0.124327 -0.068867 -0.024011
8 4s 7.756400 0.000011 -0.003955 0.017184 -0.581290 -0.275646
9 4s 5.595900 -0.000010 0.001165 -0.000621 -0.675335 -0.261359
10 5s 14.313500 -0.000153 -0.130049 -0.315258 -0.051735 -0.006855
11 5s 3.687600 0.000004 -0.000215 0.000244 -0.017394 0.442124
12 5s 2.505800 -0.000002 0.000101 -0.000177 0.002308 0.549606
13 5s 1.711100 0.000000 -0.000030 0.000037 -0.000779 0.178244
ORB.ENERGY,a.u. -1177.186285 -180.949210 -37.934455 -7.244349 -0.821109
NORM 1.000000 0.999998 0.999998 1.000000 0.999999
< R > 0.028678 0.123311 0.326109 0.769050 2.094418
< R2 > 0.001100 0.017861 0.121338 0.666419 4.971690
< 1/R > 52.470623 12.064924 4.421276 1.782143 0.611070
< 1/R**2 > 5524.277034 590.814867 119.702356 25.068514 3.073440
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 57.107900 0.053730 0.000290 0.014308 -0.005622
2 2p 22.092100 0.773329 0.624253 -0.427468 0.140976
3 3p 47.637500 0.119094 -0.010507 0.046630 -0.017855
4 3p 13.270700 -0.000909 -0.932085 0.726136 -0.243155
5 3p 9.706300 0.000538 -0.363922 0.148233 -0.038653
6 4p 39.203400 0.086139 -0.027814 0.061235 -0.022967
7 4p 6.987100 -0.000264 -0.002337 -0.671132 0.255316
8 4p 4.920600 0.000031 -0.001284 -0.509596 0.147401
9 5p 20.985300 0.008997 0.092541 -0.153148 0.056485
10 5p 3.252200 -0.000013 0.000175 -0.014932 -0.410935
11 5p 2.102100 0.000008 -0.000040 -0.000020 -0.543892
12 5p 1.365200 -0.000002 0.000025 -0.000577 -0.210766
ORB.ENERGY,a.u. -169.660337 -33.122299 -5.473347 -0.403173
NORM 0.999999 1.000000 1.000001 1.000000
< R > 0.105213 0.317010 0.805271 2.501705
< R2 > 0.013457 0.116335 0.737041 7.200322
< 1/R > 12.045254 4.337191 1.678108 0.510300
< 1/R**2 > 196.350931 39.660660 8.071874 0.837924
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 19.561600 0.206457 -0.004338
2 3d 12.059300 0.645959 -0.795614
3 3d 8.493700 0.205748 0.222659
4 4d 26.924300 -0.015706 0.008081
5 4d 15.615500 0.009349 0.263784
6 4d 5.939900 0.000011 0.566249
7 4d 3.981200 0.000439 0.427834
8 4d 2.530400 -0.000133 0.052510
ORB.ENERGY,a.u. -24.285681 -2.401195
NORM 1.000000 0.999999
< R > 0.287964 0.913032
< R2 > 0.097829 0.971470
< 1/R > 4.194206 1.439107
< 1/R**2 > 21.922971 3.742981

Total Energy= -6923.55115537 a.u.

Kinetic Energy= 6917.97980100 a.u.

Potential Energy= -13841.53095637 a.u.

Virial Ratio = -2.00080534

***** TESTING *****

1.0 - <1s 1s> = 0.4365E-06

1.0 - <2s 2s> = 0.2103E-05

1.0 - <3s 3s> = 0.1803E-05

1.0 - <4s 4s> = 0.4608E-06

1.0 - <5s 5s> = 0.1257E-05

1.0 - <2p 2p> = 0.8899E-06

1.0 - <3p 3p> = -0.8179E-07

1.0 - <4p 4p> = -0.9126E-06

1.0 - <5p 5p> = -0.3156E-06

1.0 - <3d 3d> = 0.3357E-06

1.0 - <4d 4d> = 0.6904E-06

<1s 2s> = -0.2279E-06

<1s 3s> = 0.1206E-05

<2s 3s> = 0.1313E-05

<1s 4s> = -0.1127E-05

<2s 4s> = -0.7356E-06

<3s 4s> = 0.2009E-06

<1s 5s> = -0.4503E-06

<2s 5s> = -0.1331E-05

<3s 5s> = 0.1265E-05

<4s 5s> = -0.1193E-06

<2p 3p> = 0.5463E-06

<2p 4p> = 0.2898E-06

<3p 4p> = -0.9782E-06

<2p 5p> = -0.9037E-06

<3p 5p> = -0.7132E-06

<4p 5p> = 0.2113E-06

<3d 4d> = -0.2380E-06

RETURN