RETURN

(4d 10 5s 2 ) 1 S       Z=49       In +

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 50.160700 0.869840 0.014400 -0.010570 -0.002830 0.000850
2 1s 34.976100 0.145690 0.504580 -0.214000 -0.094520 0.027140
3 2s 24.555800 -0.051410 -0.132120 -0.446040 -0.204650 0.060850
4 2s 20.833300 0.040650 -1.067000 1.216940 0.548160 -0.160600
5 3s 15.349900 -0.007150 -0.016860 -0.207500 -0.040610 0.009370
6 3s 10.076100 0.003450 -0.008520 -1.107440 -0.744700 0.229590
7 4s 6.240000 -0.009940 0.040550 0.583660 1.403350 -0.413510
8 4s 4.398640 0.031220 -0.130430 -1.860480 -1.570450 0.187950
9 5s 2.642140 -0.000150 0.000460 0.008290 0.017630 0.556170
10 5s 1.628920 0.000020 -0.000040 -0.001140 -0.003150 0.544350
11 5s 4.873860 -0.023410 0.098300 1.395350 1.500780 -0.167150
ORB.ENERGY,a.u. -998.074140 -149.667430 -29.895690 -5.246020 -0.606880
NORM 1.000003 1.000015 0.999997 0.999995 1.000012
< R > 0.031047 0.134130 0.359499 0.881207 2.684882
< R2 > 0.001290 0.021141 0.147538 0.877369 8.174394
< 1/R > 48.475902 11.086219 3.998539 1.543232 0.468674
< 1/R**2 > 4715.245816 499.063326 97.959466 18.594509 1.662673
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 31.800500 -0.135310 -0.029760 0.010000
2 2p 20.931600 -0.865970 -0.481150 0.202520
3 3p 11.494600 -0.041410 0.666640 -0.205900
4 3p 9.663760 0.026030 0.435990 -0.425950
5 4p 7.303330 -0.002620 0.043130 0.294930
6 4p 5.178080 0.000410 -0.004690 0.680700
7 4p 3.505390 0.000060 0.001260 0.253250
ORB.ENERGY,a.u. -139.443220 -25.645210 -3.775540
NORM 1.000003 1.000003 1.000004
< R > 0.114693 0.351363 0.940014
< R2 > 0.016005 0.143025 1.008951
< 1/R > 11.060069 3.909599 1.429365
< 1/R**2 > 165.702730 32.328620 5.857549
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 17.185300 -0.240290 -0.087090
2 3d 9.919410 -0.779210 -0.279520
3 4d 6.045090 -0.049080 0.399410
4 4d 3.728130 0.010050 0.563950
5 4d 2.291500 -0.002520 0.204480
ORB.ENERGY,a.u. -17.860440 -1.331670
NORM 1.000010 1.000003
< R > 0.323269 1.154121
< R2 > 0.123780 1.579964
< 1/R > 3.752203 1.146145
< 1/R**2 > 17.615732 2.419459

Total Energy= -5758.97180212 a.u.

Kinetic Energy= 5725.52656048 a.u.

Potential Energy= -11484.49836260 a.u.

Virial Ratio = -2.00584143

***** TESTING *****

1.0 - <1s 1s> = -0.2673E-05

1.0 - <2s 2s> = -0.1503E-04

1.0 - <3s 3s> = 0.3274E-05

1.0 - <4s 4s> = 0.4719E-05

1.0 - <5s 5s> = -0.1226E-04

1.0 - <2p 2p> = -0.3414E-05

1.0 - <3p 3p> = -0.3093E-05

1.0 - <4p 4p> = -0.4466E-05

1.0 - <3d 3d> = -0.1020E-04

1.0 - <4d 4d> = -0.3383E-05

<1s 2s> = -0.4427E-05

<1s 3s> = 0.3022E-06

<2s 3s> = 0.7596E-05

<1s 4s> = -0.3550E-05

<2s 4s> = -0.1069E-05

<3s 4s> = 0.6684E-05

<1s 5s> = -0.1137E-04

<2s 5s> = -0.3263E-05

<3s 5s> = 0.4059E-05

<4s 5s> = -0.1459E-05

<2p 3p> = 0.3665E-06

<2p 4p> = -0.3899E-05

<3p 4p> = -0.9790E-06

<3d 4d> = -0.9664E-05

RETURN