RETURN

(4d 8 5s 1 ) 4 F       Z=45       Rh 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 45.778800 0.963300 0.309058 -0.132580 0.054073 -0.012384
2 2s 38.816200 0.042397 0.244158 -0.130512 0.054017 -0.012320
3 2s 21.790200 -0.002115 -0.977603 0.528972 -0.218980 0.049849
4 3s 56.508600 0.005005 -0.000199 -0.000533 0.000178 -0.000004
5 3s 16.294100 -0.000265 -0.148954 -0.082985 -0.009239 0.007077
6 3s 9.043500 0.000013 -0.005830 -0.872709 0.633984 -0.168794
7 4s 25.441200 0.001061 -0.133289 0.177565 -0.076562 0.017614
8 4s 5.785900 -0.000003 0.000908 -0.013738 -0.665080 0.207481
9 4s 3.928100 0.000004 -0.000309 0.000731 -0.550367 0.107292
10 5s 14.990300 -0.000015 0.010662 -0.199602 0.040465 -0.001585
11 5s 2.569100 -0.000001 0.000101 -0.000395 -0.018196 -0.271487
12 5s 1.569800 0.000000 -0.000048 0.000151 0.002464 -0.559488
13 5s 0.989700 0.000000 0.000018 -0.000051 -0.000258 -0.331979
ORB.ENERGY,a.u. -834.039464 -121.563637 -22.879601 -3.503878 -0.221613
NORM 1.000001 1.000000 1.000000 0.999999 1.000000
< R > 0.033844 0.146991 0.400322 1.016687 3.702057
< R2 > 0.001533 0.025403 0.183085 1.169999 15.898383
< 1/R > 44.481938 10.109151 3.578228 1.326833 0.340218
< 1/R**2 > 3972.116009 415.512385 78.385722 13.558783 0.790093
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 57.159200 0.000108 0.011910 0.007352
2 2p 22.338100 0.850632 -0.502207 -0.221625
3 3p 47.139600 -0.009588 0.039104 0.023422
4 3p 18.477100 0.212153 -0.102857 -0.027131
5 3p 10.670100 0.005752 0.630166 0.224562
6 3p 8.155100 -0.001016 0.503167 0.351346
7 4p 37.844900 -0.025177 0.052362 0.030544
8 4p 5.667400 0.000042 0.011550 -0.538045
9 4p 3.762400 -0.000061 -0.000140 -0.584071
10 4p 2.439600 0.000003 0.000275 -0.091491
ORB.ENERGY,a.u. -112.386169 -19.179583 -2.291136
NORM 0.999999 0.999999 1.000000
< R > 0.126016 0.393875 1.104030
< R2 > 0.019341 0.179916 1.396908
< 1/R > 10.076672 3.483273 1.209583
< 1/R**2 > 137.715629 25.781951 4.188654
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 24.932800 0.013008 0.003491
2 3d 13.909200 0.416960 0.124544
3 3d 6.791000 0.290073 0.240728
4 3d 4.380800 0.008045 -0.461136
5 4d 10.770800 0.361199 0.083280
6 4d 3.222000 0.000880 -0.448582
7 4d 2.025100 0.000162 -0.313926
8 4d 1.297400 0.000098 -0.086941
ORB.ENERGY,a.u. -12.421280 -0.450183
NORM 1.000000 0.999999
< R > 0.368927 1.531453
< R2 > 0.162142 2.873212
< 1/R > 3.307607 0.878698
< 1/R**2 > 13.780998 1.460625

Total Energy= -4689.71671853 a.u.

Kinetic Energy= 4685.87953072 a.u.

Potential Energy= -9375.59624925 a.u.

Virial Ratio = -2.00081888

***** TESTING *****

1.0 - <1s 1s> = -0.5151E-06

1.0 - <2s 2s> = 0.7067E-07

1.0 - <3s 3s> = 0.1921E-06

1.0 - <4s 4s> = 0.5647E-06

1.0 - <5s 5s> = -0.1382E-06

1.0 - <2p 2p> = 0.1248E-05

1.0 - <3p 3p> = 0.7792E-06

1.0 - <4p 4p> = 0.3983E-06

1.0 - <3d 3d> = 0.2653E-06

1.0 - <4d 4d> = 0.1061E-05

<1s 2s> = 0.6186E-06

<1s 3s> = 0.1025E-05

<2s 3s> = -0.1454E-05

<1s 4s> = -0.1429E-06

<2s 4s> = 0.1000E-05

<3s 4s> = 0.1106E-05

<1s 5s> = 0.5360E-06

<2s 5s> = 0.8093E-06

<3s 5s> = 0.6756E-06

<4s 5s> = 0.1003E-06

<2p 3p> = 0.5623E-06

<2p 4p> = -0.7340E-06

<3p 4p> = 0.2636E-06

<3d 4d> = -0.1025E-05

RETURN