RETURN

(4d 10 5s 1 ) 2 S       Z=48       Cd +

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 49.177400 0.871340 0.031000 0.007510 -0.001220 0.000150
2 1s 33.112500 0.148560 0.500370 0.228910 -0.100050 0.027480
3 2s 21.826400 -0.282460 -0.356480 1.611330 -0.676380 0.173770
4 2s 20.844500 0.272240 -0.827690 -2.371960 1.004690 -0.262420
5 3s 15.892700 -0.013990 -0.059010 0.060070 0.034300 -0.015140
6 3s 10.472900 0.003830 0.004860 1.155690 -0.726660 0.212980
7 4s 5.997700 -0.001530 -0.001410 0.038050 0.809580 -0.289000
8 4s 4.074080 0.001500 0.001480 -0.018460 0.385140 -0.083440
9 5s 3.331080 -0.000880 -0.000850 0.008920 0.007480 0.150380
10 5s 2.188320 0.000360 0.000340 -0.003090 -0.000660 0.548510
11 5s 1.447690 -0.000110 -0.000100 0.000860 0.000960 0.436630
ORB.ENERGY,a.u. -955.623670 -142.313110 -28.012040 -4.751270 -0.548310
NORM 0.999999 0.999985 0.999994 1.000006 1.000005
< R > 0.031702 0.137127 0.368901 0.914900 2.897141
< R2 > 0.001345 0.022100 0.155384 0.946808 9.524848
< 1/R > 47.477726 10.841499 3.893253 1.483523 0.432204
< 1/R**2 > 4523.638430 477.538361 92.809422 17.118731 1.371712
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 31.130200 -0.136940 0.031150 0.009910
2 2p 20.438400 -0.864980 0.476270 0.197940
3 3p 11.172200 -0.035670 -0.724110 -0.285770
4 3p 9.024380 0.020530 -0.393020 -0.321630
5 4p 6.251490 -0.002960 -0.028160 0.571920
6 4p 4.187570 0.001210 0.007140 0.565180
7 4p 2.817910 -0.000280 -0.002280 0.078270
ORB.ENERGY,a.u. -132.353220 -23.901560 -3.357120
NORM 1.000001 1.000007 1.000004
< R > 0.117332 0.361105 0.979986
< R2 > 0.016754 0.151100 1.098207
< 1/R > 10.813987 3.803020 1.369164
< 1/R**2 > 158.455489 30.620836 5.373818
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 16.809500 -0.239900 -0.082800
2 3d 9.605760 -0.781120 -0.266810
3 4d 5.832380 -0.048470 0.378440
4 4d 3.555100 0.008680 0.559340
5 4d 2.118530 -0.002000 0.238210
ORB.ENERGY,a.u. -16.376510 -1.066410
NORM 1.000009 0.999985
< R > 0.333544 1.243146
< R2 > 0.131914 1.848709
< 1/R > 3.641314 1.068609
< 1/R**2 > 16.615418 2.118008

Total Energy= -5469.44175064 a.u.

Kinetic Energy= 5464.65784679 a.u.

Potential Energy= -10934.09959744 a.u.

Virial Ratio = -2.00087543

***** TESTING *****

1.0 - <1s 1s> = 0.1288E-05

1.0 - <2s 2s> = 0.1457E-04

1.0 - <3s 3s> = 0.6231E-05

1.0 - <4s 4s> = -0.6359E-05

1.0 - <5s 5s> = -0.4979E-05

1.0 - <2p 2p> = -0.5838E-06

1.0 - <3p 3p> = -0.7127E-05

1.0 - <4p 4p> = -0.4256E-05

1.0 - <3d 3d> = -0.8720E-05

1.0 - <4d 4d> = 0.1474E-04

<1s 2s> = 0.1136E-04

<1s 3s> = -0.3962E-05

<2s 3s> = 0.1131E-04

<1s 4s> = -0.3135E-05

<2s 4s> = 0.1086E-05

<3s 4s> = 0.1583E-05

<1s 5s> = -0.6250E-05

<2s 5s> = -0.4691E-05

<3s 5s> = 0.3292E-05

<4s 5s> = 0.8997E-05

<2p 3p> = -0.8532E-05

<2p 4p> = -0.3580E-05

<3p 4p> = 0.2229E-05

<3d 4d> = 0.3799E-05

RETURN