RETURN

(4d 4 5s 1 ) 6 D       Z=41       Nb 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 41.743400 0.961175 0.306025 0.127992 0.049152 0.012664
2 2s 35.332700 0.044322 0.237409 0.123668 0.048721 0.012565
3 2s 19.478800 -0.001834 -0.990557 -0.522977 -0.206092 -0.053088
4 3s 51.371300 0.005628 -0.000221 0.000642 0.000186 0.000023
5 3s 14.295900 -0.000262 -0.130816 0.132276 0.035236 0.006551
6 3s 7.870000 0.000005 -0.005172 0.842402 0.523528 0.151392
7 4s 22.699000 0.000984 -0.129732 -0.178513 -0.076873 -0.020174
8 4s 4.882300 -0.000002 0.000811 0.012585 -0.624565 -0.211147
9 4s 3.334300 0.000004 -0.000327 -0.001334 -0.552565 -0.132947
10 5s 13.347800 -0.000005 0.010382 0.198121 0.054469 0.009289
11 5s 2.244500 -0.000001 0.000125 0.000543 -0.019527 0.280113
12 5s 1.432400 0.000000 -0.000062 -0.000250 0.004724 0.569278
13 5s 0.939200 0.000000 0.000024 0.000069 0.000858 0.301898
ORB.ENERGY,a.u. -685.444011 -96.974820 -17.247057 -2.537468 -0.215590
NORM 0.999999 1.000000 1.000000 1.000000 1.000000
< R > 0.037193 0.162551 0.451645 1.193619 3.985218
< R2 > 0.001852 0.031083 0.233323 1.611985 18.212712
< 1/R > 40.488291 9.134141 3.158978 1.117520 0.314471
< 1/R**2 > 3291.911868 339.575037 61.059181 9.423804 0.686848
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 49.428600 0.005451 0.014169 0.008213
2 2p 19.632400 0.862731 -0.536114 -0.222053
3 3p 40.790900 0.001179 0.047220 0.026290
4 3p 16.193600 0.178498 -0.057793 -0.006556
5 3p 9.529800 0.004367 0.594477 0.211376
6 3p 7.051000 -0.000114 0.527609 0.289486
7 4p 32.821000 -0.018878 0.063583 0.034165
8 4p 4.692800 -0.000015 0.010034 -0.506457
9 4p 3.113000 -0.000015 -0.000586 -0.580540
10 4p 2.012200 -0.000002 0.000212 -0.091582
ORB.ENERGY,a.u. -88.823116 -14.081419 -1.556984
NORM 1.000001 0.999999 0.999999
< R > 0.139800 0.448340 1.324286
< R2 > 0.023830 0.233522 2.011648
< 1/R > 9.094207 3.056545 0.998661
< 1/R**2 > 112.324628 19.953530 2.836599
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 22.187700 0.014904 0.003283
2 3d 12.225100 0.409835 0.100591
3 3d 5.787600 0.327950 0.162213
4 3d 3.402900 0.011875 -0.348773
5 4d 9.391400 0.335209 0.065185
6 4d 2.596500 -0.000669 -0.394496
7 4d 1.652200 0.000234 -0.366588
8 4d 1.060500 -0.000018 -0.141878
ORB.ENERGY,a.u. -8.329286 -0.300639
NORM 0.999998 0.999999
< R > 0.430775 2.071211
< R2 > 0.222841 5.289518
< 1/R > 2.856816 0.647835
< 1/R**2 > 10.369607 0.800655

Total Energy= -3756.60670559 a.u.

Kinetic Energy= 3753.59497912 a.u.

Potential Energy= -7510.20168470 a.u.

Virial Ratio = -2.00080236

***** TESTING *****

1.0 - <1s 1s> = 0.1092E-05

1.0 - <2s 2s> = -0.4610E-06

1.0 - <3s 3s> = -0.4572E-06

1.0 - <4s 4s> = 0.2072E-06

1.0 - <5s 5s> = 0.2844E-06

1.0 - <2p 2p> = -0.6016E-06

1.0 - <3p 3p> = 0.7074E-06

1.0 - <4p 4p> = 0.6646E-06

1.0 - <3d 3d> = 0.1561E-05

1.0 - <4d 4d> = 0.6692E-06

<1s 2s> = -0.9226E-06

<1s 3s> = 0.9325E-06

<2s 3s> = 0.6519E-06

<1s 4s> = 0.2914E-07

<2s 4s> = -0.7967E-06

<3s 4s> = 0.3482E-06

<1s 5s> = -0.3954E-07

<2s 5s> = 0.7236E-06

<3s 5s> = -0.5778E-06

<4s 5s> = 0.6316E-06

<2p 3p> = 0.5519E-06

<2p 4p> = 0.3145E-06

<3p 4p> = -0.1227E-06

<3d 4d> = -0.4234E-06

RETURN