RETURN

(4d 1 5s 2 ) 2 D       Z=39       Y 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 39.722400 0.960080 0.304345 0.125399 0.046138 0.012247
2 2s 33.602700 0.045175 0.233833 0.119821 0.045391 0.012074
3 2s 18.379300 -0.001567 -0.993114 -0.516076 -0.195574 -0.051987
4 3s 48.744000 0.006033 -0.000202 0.000700 0.000199 0.000038
5 3s 13.344600 -0.000219 -0.124424 0.153637 0.052859 0.012518
6 3s 7.283000 0.000014 -0.004980 0.824075 0.461392 0.134763
7 4s 21.382200 0.000855 -0.129631 -0.177748 -0.074774 -0.020203
8 4s 4.448400 -0.000005 0.000788 0.012444 -0.581457 -0.199281
9 4s 3.047400 0.000005 -0.000337 -0.001672 -0.575339 -0.145438
10 5s 12.560900 -0.000022 0.010524 0.200249 0.062477 0.013467
11 5s 2.004400 -0.000002 0.000134 0.000618 -0.016837 0.296136
12 5s 1.311200 0.000001 -0.000079 -0.000310 0.002621 0.559777
13 5s 0.874700 0.000000 0.000027 0.000101 -0.000609 0.288710
ORB.ENERGY,a.u. -616.749339 -85.810931 -14.758905 -2.168866 -0.196137
NORM 1.000001 0.999999 1.000001 1.000000 1.000000
< R > 0.039129 0.171618 0.482565 1.311715 4.299868
< R2 > 0.002050 0.034657 0.266605 1.946802 21.136052
< 1/R > 38.491923 8.647519 2.950166 1.009637 0.290899
< 1/R**2 > 2975.799018 304.528299 53.229408 7.576460 0.584771
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 45.195900 0.015985 0.013658 0.007526
2 2p 17.897400 0.849353 -0.563739 -0.219184
3 3p 37.158700 0.026725 0.048327 0.025116
4 3p 14.794600 0.138567 -0.006137 0.011431
5 3p 8.783500 0.003167 0.620845 0.219417
6 3p 6.392200 0.000262 0.487291 0.238060
7 4p 29.912000 0.001671 0.067300 0.033146
8 4p 4.235400 -0.000040 0.008332 -0.473272
9 4p 2.796400 0.000009 -0.000445 -0.605988
10 4p 1.785200 -0.000003 0.000043 -0.080554
ORB.ENERGY,a.u. -78.164460 -11.854181 -1.301177
NORM 1.000000 1.000000 1.000001
< R > 0.147874 0.481793 1.471166
< R2 > 0.026679 0.270040 2.480387
< 1/R > 8.603489 2.842922 0.892449
< 1/R**2 > 100.608605 17.314245 2.250023
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 20.999000 0.014824 -0.002992
2 3d 11.907000 0.258493 -0.056375
3 3d 7.287500 0.601413 -0.241729
4 3d 4.601100 0.129384 0.512516
5 4d 5.790400 0.084425 -0.365269
6 4d 2.713400 0.002942 0.400153
7 4d 1.637300 -0.000449 0.472371
8 4d 0.999300 0.000143 0.213171
ORB.ENERGY,a.u. -6.599469 -0.249843
NORM 0.999998 1.000001
< R > 0.471361 2.435120
< R2 > 0.268431 7.264063
< 1/R > 2.626966 0.545593
< 1/R**2 > 8.821081 0.566310

Total Energy= -3334.34255756 a.u.

Kinetic Energy= 3331.68345085 a.u.

Potential Energy= -6666.02600841 a.u.

Virial Ratio = -2.00079813

***** TESTING *****

1.0 - <1s 1s> = -0.7945E-06

1.0 - <2s 2s> = 0.6734E-06

1.0 - <3s 3s> = -0.1045E-05

1.0 - <4s 4s> = -0.1453E-06

1.0 - <5s 5s> = 0.4114E-06

1.0 - <2p 2p> = 0.2324E-06

1.0 - <3p 3p> = 0.1378E-06

1.0 - <4p 4p> = -0.6626E-06

1.0 - <3d 3d> = 0.1579E-05

1.0 - <4d 4d> = -0.1340E-05

<1s 2s> = 0.3917E-06

<1s 3s> = -0.2163E-06

<2s 3s> = -0.2798E-06

<1s 4s> = 0.9314E-06

<2s 4s> = -0.3230E-06

<3s 4s> = -0.9013E-06

<1s 5s> = 0.5080E-06

<2s 5s> = 0.2569E-06

<3s 5s> = 0.4689E-06

<4s 5s> = -0.4512E-06

<2p 3p> = -0.3848E-08

<2p 4p> = -0.1080E-06

<3p 4p> = -0.1180E-05

<3d 4d> = 0.3614E-06

RETURN