RETURN

(4d 5 5s 1 ) 7 S       Z=42       Mo 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 42.742500 0.962070 0.306935 -0.129261 0.050557 0.012933
2 2s 36.209800 0.043169 0.237253 -0.124528 0.049874 0.012760
3 2s 19.924700 -0.001678 -0.995992 0.529678 -0.212208 -0.054220
4 3s 52.453600 0.005573 -0.000250 -0.000626 0.000193 0.000020
5 3s 14.652000 -0.000202 -0.129301 -0.130879 0.028878 0.004143
6 3s 8.150500 0.000029 -0.005610 -0.842359 0.551495 0.160091
7 4s 23.322900 0.000864 -0.125168 0.176789 -0.076744 -0.019965
8 4s 5.115700 -0.000007 0.000881 -0.012580 -0.634721 -0.214823
9 4s 3.491700 0.000007 -0.000347 0.001082 -0.553088 -0.132312
10 5s 13.685700 -0.000038 0.011029 -0.200425 0.051443 0.007496
11 5s 2.357100 -0.000002 0.000128 -0.000482 -0.019802 0.282363
12 5s 1.489700 0.000001 -0.000060 0.000206 0.004878 0.568779
13 5s 0.966100 0.000000 0.000024 -0.000057 0.001027 0.305619
ORB.ENERGY,a.u. -721.202191 -102.850591 -18.584528 -2.762907 -0.222725
NORM 1.000000 1.000000 0.999999 0.999999 1.000000
< R > 0.036296 0.158364 0.437612 1.142377 3.841740
< R2 > 0.001763 0.029498 0.218969 1.476362 16.968563
< 1/R > 41.486646 9.377688 3.263692 1.171268 0.327047
< 1/R**2 > 3455.967515 357.828931 65.186106 10.415789 0.748294
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 51.273600 0.002347 0.013908 0.008232
2 2p 20.426600 0.862806 -0.522435 -0.221257
3 3p 42.440200 -0.006158 0.045257 0.025846
4 3p 16.836600 0.193670 -0.077421 -0.014486
5 3p 9.879300 0.004935 0.585780 0.208525
6 3p 7.367800 -0.000336 0.541100 0.312120
7 4p 34.187000 -0.024536 0.060287 0.033403
8 4p 4.923400 0.000000 0.010869 -0.519055
9 4p 3.269700 -0.000028 -0.000628 -0.576360
10 4p 2.118500 0.000000 0.000255 -0.090868
ORB.ENERGY,a.u. -94.444083 -15.286558 -1.723626
NORM 0.999999 1.000001 1.000001
< R > 0.136081 0.433333 1.260415
< R2 > 0.022573 0.218033 1.821852
< 1/R > 9.339675 3.163310 1.052204
< 1/R**2 > 118.426891 21.342342 3.155899
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 22.900500 0.014298 0.003366
2 3d 12.658000 0.410590 0.108254
3 3d 6.052500 0.321217 0.176427
4 3d 3.553600 0.010376 -0.395951
5 4d 9.748600 0.340238 0.071509
6 4d 2.702400 -0.000597 -0.410929
7 4d 1.735100 0.000143 -0.335730
8 4d 1.134600 -0.000036 -0.110648
ORB.ENERGY,a.u. -9.284218 -0.357912
NORM 0.999998 1.000000
< R > 0.413217 1.875157
< R2 > 0.204535 4.308558
< 1/R > 2.970608 0.713442
< 1/R**2 > 11.183779 0.965543

Total Energy= -3978.73403948 a.u.

Kinetic Energy= 3975.54685610 a.u.

Potential Energy= -7954.28089558 a.u.

Virial Ratio = -2.00080170

***** TESTING *****

1.0 - <1s 1s> = -0.3091E-06

1.0 - <2s 2s> = -0.8451E-07

1.0 - <3s 3s> = 0.5322E-06

1.0 - <4s 4s> = 0.5447E-06

1.0 - <5s 5s> = -0.9342E-08

1.0 - <2p 2p> = 0.1399E-05

1.0 - <3p 3p> = -0.5778E-06

1.0 - <4p 4p> = -0.9297E-06

1.0 - <3d 3d> = 0.2300E-05

1.0 - <4d 4d> = 0.1055E-06

<1s 2s> = -0.4300E-06

<1s 3s> = 0.1130E-05

<2s 3s> = -0.3925E-06

<1s 4s> = -0.1289E-05

<2s 4s> = 0.3208E-06

<3s 4s> = -0.2591E-06

<1s 5s> = 0.1314E-06

<2s 5s> = 0.4723E-06

<3s 5s> = -0.3796E-06

<4s 5s> = -0.1021E-06

<2p 3p> = -0.1634E-06

<2p 4p> = 0.8280E-06

<3p 4p> = -0.3954E-06

<3d 4d> = 0.3392E-06

RETURN