RETURN

(5p 1 ) 2 P       Z=49       In 0

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 51.541300 0.689660 0.006370 0.019920 0.007320 -0.002890
2 1s 39.876400 0.333800 0.425680 0.161430 -0.092310 0.026210
3 2s 33.321800 -0.036590 0.214840 0.172980 -0.037190 0.007690
4 2s 23.911800 0.015390 -1.093870 -0.619740 0.218170 -0.055630
5 3s 20.599300 -0.003580 -0.258420 -0.269560 0.188340 -0.055300
6 3s 10.916200 0.000400 -0.004840 1.204590 -0.737390 0.211490
7 4s 6.092690 -0.000250 0.001680 0.048340 0.859380 -0.299920
8 4s 3.991760 0.000280 -0.001580 -0.027950 0.360570 -0.082290
9 5s 3.343410 -0.000190 0.001010 0.015030 -0.036860 0.223140
10 5s 2.162450 0.000070 -0.000370 -0.004740 0.009210 0.579940
11 5s 1.348200 -0.000020 0.000100 0.001240 -0.002120 0.369720
ORB.ENERGY,a.u. -997.799150 -149.395000 -29.624300 -4.976420 -0.372470
NORM 0.999994 0.999989 0.999985 0.999999 1.000007
< R > 0.031047 0.134124 0.359485 0.881302 2.843161
< R2 > 0.001290 0.021140 0.147527 0.877673 9.287857
< 1/R > 48.475949 11.085845 3.998305 1.543862 0.444872
< 1/R**2 > 4715.894500 499.183606 97.940847 18.607012 1.468532
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 30.251100 0.185820 -0.046300 0.015630 -0.002660
2 2p 20.510100 0.822080 -0.473170 0.201650 -0.041070
3 3p 11.805600 0.012130 0.603120 -0.236510 0.052540
4 3p 9.546010 -0.001070 0.525280 -0.382180 0.073030
5 4p 6.327910 -0.001960 0.027250 0.628920 -0.139940
6 4p 4.193720 0.001370 -0.006870 0.552320 -0.133910
7 5p 3.043800 -0.000600 0.002440 0.028800 0.176340
8 5p 1.693980 0.000230 -0.000800 0.001850 0.601020
9 5p 0.992070 -0.000080 0.000280 -0.000280 0.404980
ORB.ENERGY,a.u. -139.170470 -25.374010 -3.507070 -0.197090
NORM 0.999998 0.999995 0.999999 0.999993
< R > 0.114694 0.351359 0.939878 3.776302
< R2 > 0.016006 0.143025 1.008772 16.615613
< 1/R > 11.059978 3.909350 1.429643 0.331755
< 1/R**2 > 165.678830 32.324168 5.859615 0.313280
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 17.486100 -0.222190 -0.080850
2 3d 10.044300 -0.791600 -0.282280
3 4d 5.996700 -0.059600 0.406300
4 4d 3.683240 0.016150 0.568390
5 4d 2.224770 -0.004570 0.192050
ORB.ENERGY,a.u. -17.589180 -1.063010
NORM 1.000006 1.000003
< R > 0.323232 1.156784
< R2 > 0.123777 1.589895
< 1/R > 3.752638 1.144562
< 1/R**2 > 17.621645 2.414670

Total Energy= -5744.92147482 a.u.

Kinetic Energy= 5740.03787719 a.u.

Potential Energy= -11484.95935201 a.u.

Virial Ratio = -2.00085080

***** TESTING *****

1.0 - <1s 1s> = 0.5809E-05

1.0 - <2s 2s> = 0.1054E-04

1.0 - <3s 3s> = 0.1511E-04

1.0 - <4s 4s> = 0.1093E-05

1.0 - <5s 5s> = -0.6926E-05

1.0 - <2p 2p> = 0.2016E-05

1.0 - <3p 3p> = 0.5159E-05

1.0 - <4p 4p> = 0.1151E-05

1.0 - <5p 5p> = 0.6957E-05

1.0 - <3d 3d> = -0.6247E-05

1.0 - <4d 4d> = -0.3046E-05

<1s 2s> = -0.2977E-05

<1s 3s> = -0.2604E-05

<2s 3s> = 0.6848E-05

<1s 4s> = 0.6182E-06

<2s 4s> = 0.2800E-05

<3s 4s> = -0.6137E-05

<1s 5s> = -0.8411E-05

<2s 5s> = 0.3068E-05

<3s 5s> = -0.3768E-05

<4s 5s> = -0.9179E-06

<2p 3p> = -0.3856E-05

<2p 4p> = 0.2343E-05

<3p 4p> = -0.4207E-05

<2p 5p> = 0.3459E-05

<3p 5p> = 0.3134E-05

<4p 5p> = -0.7286E-05

<3d 4d> = -0.2559E-05

RETURN