RETURN

(5s 1 ) 2 S       Z=37       Rb 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 37.659700 0.960467 0.303005 -0.122718 0.041454 0.008728
2 2s 31.940400 0.042932 0.221238 -0.111462 0.038866 0.008204
3 2s 16.861700 -0.000093 -1.026270 0.524563 -0.183063 -0.038612
4 3s 45.353500 0.007109 -0.000245 -0.000825 0.000256 0.000042
5 3s 12.091600 0.000159 -0.100557 -0.215183 0.080032 0.016335
6 3s 6.642400 0.000125 -0.004612 -0.773124 0.372057 0.084781
7 4s 19.914800 -0.000059 -0.102291 0.167082 -0.065728 -0.014138
8 4s 3.971700 -0.000028 0.000640 -0.010285 -0.562841 -0.146431
9 4s 2.606200 0.000018 -0.000266 0.001188 -0.573101 -0.109368
10 5s 11.542000 -0.000211 0.010396 -0.210462 0.070777 0.013149
11 5s 1.730300 -0.000008 0.000116 -0.000540 -0.023626 0.175390
12 5s 1.085300 0.000005 -0.000066 0.000267 0.003312 0.556025
13 5s 0.716800 -0.000002 0.000024 -0.000091 -0.001164 0.394524
ORB.ENERGY,a.u. -551.457326 -75.049333 -12.133188 -1.523539 -0.137862
NORM 1.000001 1.000001 1.000000 1.000000 1.000001
< R > 0.041277 0.181742 0.518104 1.499207 5.631406
< R2 > 0.002281 0.038879 0.307673 2.557226 36.167913
< 1/R > 36.495990 8.161493 2.741238 0.876305 0.217763
< 1/R**2 > 2675.689663 271.418780 45.924105 5.560334 0.280581
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 40.407100 0.043079 0.002918 0.002888
2 2p 15.545800 0.779487 -0.545128 -0.184729
3 3p 33.134300 0.095670 0.020706 0.012302
4 3p 12.744300 0.063827 0.085175 0.039095
5 3p 7.916300 0.001775 0.646495 0.207397
6 3p 5.710100 0.000499 0.425641 0.174300
7 4p 26.729900 0.060229 0.042147 0.019670
8 4p 3.771800 -0.000051 0.006843 -0.424584
9 4p 2.425400 0.000017 -0.000099 -0.581322
10 4p 1.608900 -0.000005 0.000028 -0.145948
ORB.ENERGY,a.u. -67.906220 -9.487684 -0.810061
NORM 1.000002 1.000002 0.999999
< R > 0.156928 0.520758 1.734935
< R2 > 0.030066 0.316060 3.477694
< 1/R > 8.113313 2.629149 0.752059
< 1/R**2 > 89.548808 14.858967 1.577880
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 19.965600 0.014081
2 3d 11.272000 0.233527
3 3d 7.148900 0.455528
4 3d 4.870100 0.349694
5 3d 3.196000 0.042870
ORB.ENERGY,a.u. -4.732282
NORM 0.999999
< R > 0.521334
< R2 > 0.331036
< 1/R > 2.394256
< 1/R**2 > 7.383567

Total Energy= -2940.71233128 a.u.

Kinetic Energy= 2938.35996102 a.u.

Potential Energy= -5879.07229230 a.u.

Virial Ratio = -2.00080057

***** TESTING *****

1.0 - <1s 1s> = -0.1062E-05

1.0 - <2s 2s> = -0.6567E-06

1.0 - <3s 3s> = 0.4350E-06

1.0 - <4s 4s> = 0.4794E-06

1.0 - <5s 5s> = -0.9549E-06

1.0 - <2p 2p> = -0.2186E-05

1.0 - <3p 3p> = -0.1805E-05

1.0 - <4p 4p> = 0.8786E-06

1.0 - <3d 3d> = 0.7798E-06

<1s 2s> = -0.6722E-06

<1s 3s> = 0.1893E-06

<2s 3s> = 0.4908E-07

<1s 4s> = -0.9070E-06

<2s 4s> = -0.6207E-06

<3s 4s> = -0.1128E-05

<1s 5s> = -0.2000E-07

<2s 5s> = -0.9807E-06

<3s 5s> = -0.4841E-06

<4s 5s> = -0.4667E-06

<2p 3p> = 0.2924E-06

<2p 4p> = -0.1211E-05

<3p 4p> = 0.1783E-06

RETURN