RETURN

(4d 10 5s 2 ) 1 S       Z=48       Cd 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 48.859300 -0.963076 0.310527 -0.135316 0.057161 0.013586
2 2s 41.869800 -0.042646 0.228857 -0.119308 0.052306 0.012564
3 2s 22.479000 0.001795 -1.019867 0.537403 -0.235995 -0.056626
4 3s 60.488000 -0.004491 0.000076 -0.000469 0.000199 0.000016
5 3s 14.300100 0.000057 -0.259887 0.288963 -0.139049 -0.027410
6 3s 10.120200 0.000109 0.254786 -1.653006 0.889261 0.209002
7 4s 27.556300 -0.000878 -0.103810 0.128363 -0.065501 -0.016811
8 4s 6.401300 0.000007 -0.002567 -0.011693 -0.685578 -0.225422
9 4s 4.377100 -0.000006 0.000722 -0.000097 -0.544565 -0.106966
10 5s 12.330200 -0.000072 -0.114971 0.296330 -0.068777 -0.003003
11 5s 2.824700 0.000002 -0.000139 -0.000218 -0.014236 0.305107
12 5s 1.746800 -0.000001 0.000062 0.000081 0.001843 0.559228
13 5s 1.099600 0.000000 -0.000020 -0.000026 -0.000446 0.299847
ORB.ENERGY,a.u. -955.315341 -142.006812 -27.708607 -4.450517 -0.264844
NORM 1.000001 1.000001 0.999999 0.999999 1.000002
< R > 0.031703 0.137128 0.368910 0.914133 3.237223
< R2 > 0.001345 0.022100 0.155389 0.945137 12.166529
< 1/R > 47.477666 10.841718 3.893202 1.484940 0.390407
< 1/R**2 > 4524.237917 477.582991 92.810783 17.160739 1.070648
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 61.269300 -0.003491 0.012056 0.007329
2 2p 24.386700 0.846774 -0.487592 -0.220421
3 3p 51.021400 -0.017899 0.037082 0.022058
4 3p 20.141800 0.233029 -0.129977 -0.042937
5 3p 11.441500 0.006386 0.692790 0.248783
6 3p 8.886800 -0.001657 0.447228 0.381672
7 4p 41.273100 -0.031025 0.047556 0.027784
8 4p 6.443000 0.000083 0.012624 -0.547540
9 4p 4.273700 -0.000088 0.000261 -0.608051
10 4p 2.772900 0.000006 0.000230 -0.084838
ORB.ENERGY,a.u. -132.047005 -23.597219 -3.053486
NORM 1.000001 1.000001 1.000000
< R > 0.117327 0.361119 0.980384
< R2 > 0.016753 0.151114 1.099649
< 1/R > 10.814312 3.802551 1.368983
< 1/R**2 > 158.474650 30.626806 5.375428
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 27.118700 0.011362 0.003372
2 3d 15.235300 0.415382 0.134092
3 3d 7.567100 0.273191 0.410853
4 3d 5.757400 0.008574 -0.530026
5 4d 11.882300 0.374807 0.080051
6 4d 4.076300 0.001446 -0.492902
7 4d 2.600300 -0.000168 -0.337277
8 4d 1.678100 0.000035 -0.079483
ORB.ENERGY,a.u. -16.071957 -0.763640
NORM 0.999998 0.999999
< R > 0.333489 1.252085
< R2 > 0.131895 1.884725
< 1/R > 3.642010 1.064241
< 1/R**2 > 16.628503 2.105650

Total Energy= -5469.71163151 a.u.

Kinetic Energy= 5465.13339780 a.u.

Potential Energy= -10934.84502931 a.u.

Virial Ratio = -2.00083772

***** TESTING *****

1.0 - <1s 1s> = -0.8423E-06

1.0 - <2s 2s> = -0.8533E-06

1.0 - <3s 3s> = 0.9189E-06

1.0 - <4s 4s> = 0.5527E-06

1.0 - <5s 5s> = -0.2091E-05

1.0 - <2p 2p> = -0.6903E-06

1.0 - <3p 3p> = -0.5197E-06

1.0 - <4p 4p> = 0.2728E-06

1.0 - <3d 3d> = 0.1795E-05

1.0 - <4d 4d> = 0.6222E-06

<1s 2s> = 0.2878E-06

<1s 3s> = -0.6334E-06

<2s 3s> = -0.2144E-06

<1s 4s> = -0.6752E-06

<2s 4s> = -0.4800E-06

<3s 4s> = -0.7216E-06

<1s 5s> = -0.1349E-05

<2s 5s> = -0.5582E-06

<3s 5s> = 0.9781E-06

<4s 5s> = -0.3555E-06

<2p 3p> = -0.5167E-07

<2p 4p> = 0.7160E-06

<3p 4p> = -0.7037E-06

<3d 4d> = -0.1135E-05

RETURN