RETURN

(4p 5 ) 2 P       Z=35       Br 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
1 1s 35.714700 0.956178 0.300065 -0.119257 -0.036545
2 2s 30.231300 0.049303 0.224065 -0.105248 -0.033223
3 2s 16.281700 -0.001379 -0.981012 0.466489 0.147307
4 3s 43.939600 0.006623 -0.000003 -0.000526 -0.000106
5 3s 12.155200 -0.000241 -0.133963 0.130322 0.038175
6 3s 8.310900 -0.000016 0.009815 -0.579501 -0.196982
7 3s 5.939200 -0.000002 -0.004183 -0.644361 -0.269614
8 4s 18.965100 0.000876 -0.122802 0.126778 0.046308
9 4s 3.616700 -0.000002 0.000613 -0.008641 0.459442
10 4s 2.434000 0.000003 -0.000317 0.001333 0.530326
11 4s 1.693600 0.000000 0.000109 -0.000566 0.160145
ORB.ENERGY,a.u. -490.060332 -65.199950 -9.871887 -0.992675
NORM 1.000001 0.999999 1.000001 1.000000
< R > 0.043673 0.193106 0.558860 1.738860
< R2 > 0.002554 0.043907 0.358460 3.467915
< 1/R > 34.500439 7.676530 2.534997 0.750675
< 1/R**2 > 2391.582033 240.271232 39.234810 3.952866
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 36.671700 0.059746 -0.005460 -0.000217
2 2p 13.992200 0.734105 -0.499743 -0.142598
3 3p 30.151800 0.132860 -0.000944 0.003309
4 3p 10.896600 0.033198 0.148906 0.049718
5 3p 7.090600 0.000750 0.643268 0.184443
6 3p 5.067300 0.000664 0.379137 0.118116
7 4p 24.390200 0.088869 0.022016 0.009707
8 4p 3.274600 -0.000063 0.005992 -0.380018
9 4p 2.078300 0.000011 0.000647 -0.537214
10 4p 1.341100 -0.000011 0.000313 -0.232420
ORB.ENERGY,a.u. -58.554216 -7.478203 -0.457082
NORM 1.000001 1.000000 1.000000
< R > 0.167142 0.566611 2.111601
< R2 > 0.034133 0.375143 5.223553
< 1/R > 7.623712 2.416064 0.616845
< 1/R**2 > 79.142990 12.597001 1.046902
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 18.491000 0.015518
2 3d 10.298000 0.242791
3 3d 6.419700 0.459169
4 3d 4.201000 0.351558
5 3d 2.637700 0.039199
ORB.ENERGY,a.u. -3.220169
NORM 1.000001
< R > 0.584100
< R2 > 0.419895
< 1/R > 2.159169
< 1/R**2 > 6.063312

Total Energy= -2574.34044814 a.u.

Kinetic Energy= 2572.44098824 a.u.

Potential Energy= -5146.78143638 a.u.

Virial Ratio = -2.00073839

***** TESTING *****

1.0 - <1s 1s> = -0.9750E-06

1.0 - <2s 2s> = 0.9963E-06

1.0 - <3s 3s> = -0.5344E-06

1.0 - <4s 4s> = 0.6129E-07

1.0 - <2p 2p> = -0.1100E-05

1.0 - <3p 3p> = 0.3216E-06

1.0 - <4p 4p> = -0.2658E-06

1.0 - <3d 3d> = -0.9167E-06

<1s 2s> = -0.1743E-05

<1s 3s> = -0.1027E-06

<2s 3s> = -0.7759E-06

<1s 4s> = 0.7493E-06

<2s 4s> = -0.3737E-06

<3s 4s> = -0.4776E-06

<2p 3p> = 0.4145E-06

<2p 4p> = 0.1244E-05

<3p 4p> = -0.7486E-07

RETURN