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 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 42.116600 0.855630 0.029270 0.009160 -0.002820 0.000460
2 1s 28.900300 0.162490 0.479520 0.206090 -0.080320 0.021130
3 2s 19.627500 -0.072430 -0.190020 0.400410 -0.181230 0.043670
4 2s 17.174100 0.059150 -0.995460 -1.105250 0.465590 -0.116680
5 3s 11.489400 -0.007910 -0.037640 0.192800 -0.053250 0.008500
6 3s 8.212500 0.003760 0.007580 1.007540 -0.556150 0.155830
7 4s 4.697870 -0.001200 -0.001560 0.028100 0.680080 -0.231230
8 4s 3.244600 0.000890 0.001160 -0.010050 0.475400 -0.098120
9 5s 2.199420 -0.000450 -0.000540 0.003940 0.019220 0.274100
10 5s 1.481750 0.000290 0.000340 -0.002260 -0.006800 0.488540
11 5s 0.993730 -0.000100 -0.000110 0.000700 -0.000390 0.378510
ORB.ENERGY,a.u. -685.443240 -96.972750 -17.244640 -2.534430 -0.214220
NORM 0.999999 1.000003 1.000005 0.999996 0.999997
< R > 0.037193 0.162553 0.451637 1.193725 3.983939
< R2 > 0.001852 0.031084 0.233312 1.612275 18.172701
< 1/R > 40.488308 9.134155 3.159076 1.117326 0.314265
< 1/R**2 > 3291.298199 339.513328 61.068781 9.418281 0.685044
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 27.036000 -0.129430 0.032130 0.009750
2 2p 17.185800 -0.872270 0.444020 0.162060
3 3p 9.273530 -0.034340 -0.711460 -0.284150
4 3p 6.706080 0.017480 -0.415720 -0.219220
5 4p 4.596320 -0.005340 -0.001770 0.542740
6 4p 3.056760 0.002810 -0.001220 0.547680
7 4p 2.001200 -0.000810 0.000130 0.084840
ORB.ENERGY,a.u. -88.820700 -14.079070 -1.554150
NORM 0.999981 0.999986 1.000018
< R > 0.139801 0.448321 1.324531
< R2 > 0.023831 0.233504 2.012379
< 1/R > 9.093792 3.056802 0.998513
< 1/R**2 > 112.309882 19.948677 2.834574
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 13.827200 0.237510 -0.058600
2 3d 7.612140 0.758070 -0.186050
3 4d 4.957910 0.094960 0.110180
4 4d 2.902040 -0.009660 0.568430
5 4d 1.469590 0.002230 0.496490
ORB.ENERGY,a.u. -8.326240 -0.298760
NORM 1.000007 1.000005
< R > 0.430808 2.059143
< R2 > 0.222876 5.178273
< 1/R > 2.856328 0.648985
< 1/R**2 > 10.358107 0.801812

Total Energy= -3756.58316030 a.u.

Kinetic Energy= 3753.44005659 a.u.

Potential Energy= -7510.02321689 a.u.

Virial Ratio = -2.00083739

***** TESTING *****

1.0 - <1s 1s> = 0.7981E-06

1.0 - <2s 2s> = -0.3195E-05

1.0 - <3s 3s> = -0.5494E-05

1.0 - <4s 4s> = 0.4001E-05

1.0 - <5s 5s> = 0.2637E-05

1.0 - <2p 2p> = 0.1851E-04

1.0 - <3p 3p> = 0.1420E-04

1.0 - <4p 4p> = -0.1751E-04

1.0 - <3d 3d> = -0.6507E-05

1.0 - <4d 4d> = -0.4787E-05

<1s 2s> = 0.2801E-05

<1s 3s> = 0.1538E-05

<2s 3s> = -0.5262E-05

<1s 4s> = -0.4394E-05

<2s 4s> = 0.1290E-04

<3s 4s> = -0.7119E-05

<1s 5s> = 0.4940E-05

<2s 5s> = -0.5002E-05

<3s 5s> = -0.9513E-05

<4s 5s> = -0.1775E-05

<2p 3p> = -0.3563E-05

<2p 4p> = 0.4263E-05

<3p 4p> = -0.4058E-05

<3d 4d> = 0.3803E-05

RETURN