RETURN

(5p 1 ) 2 P       Z=49       In 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 49.856200 -0.963874 0.311262 -0.136287 0.058380 0.015733
2 2s 42.739600 -0.041635 0.232797 -0.121521 0.054098 0.014736
3 2s 23.325200 0.001644 -0.998250 0.526341 -0.234633 -0.063871
4 3s 61.583400 -0.004461 0.000146 -0.000472 0.000173 0.000019
5 3s 15.410100 -0.000167 -0.246350 0.292647 -0.136020 -0.032213
6 3s 10.503900 0.000414 0.211167 -1.611645 0.868222 0.234704
7 4s 28.359900 -0.000714 -0.116182 0.130254 -0.067856 -0.019619
8 4s 6.634600 0.000008 -0.002366 -0.014751 -0.672160 -0.251912
9 4s 4.594500 -0.000008 0.000716 0.000660 -0.559666 -0.133245
10 5s 12.880000 -0.000229 -0.100060 0.265628 -0.043432 0.002168
11 5s 2.994700 0.000003 -0.000144 -0.000375 -0.013547 0.343640
12 5s 1.917200 -0.000002 0.000067 0.000169 0.001819 0.566475
13 5s 1.242500 0.000000 -0.000021 -0.000051 -0.000457 0.246558
ORB.ENERGY,a.u. -997.800440 -149.395427 -29.624647 -4.976682 -0.372649
NORM 1.000000 0.999999 1.000001 1.000001 1.000000
< R > 0.031048 0.134125 0.359492 0.881301 2.844452
< R2 > 0.001290 0.021140 0.147533 0.877588 9.304168
< 1/R > 48.476185 11.086136 3.998536 1.543154 0.444787
< 1/R**2 > 4716.254310 499.250838 97.904373 18.591041 1.468270
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 50.360100 0.069930 -0.000716 0.020255 -0.004135
2 2p 19.883500 0.714310 0.656646 -0.471830 0.094945
3 3p 42.127200 0.149803 -0.017882 0.064433 -0.013104
4 3p 12.371700 0.001067 -0.901074 0.706386 -0.141370
5 3p 8.958800 0.000149 -0.451270 0.168541 -0.039221
6 4p 34.738400 0.105796 -0.041099 0.082715 -0.016775
7 4p 6.059500 -0.000141 -0.005543 -0.679925 0.174014
8 4p 4.022800 -0.000010 -0.000663 -0.485366 0.073620
9 5p 18.775300 0.006026 0.130590 -0.191612 0.038641
10 5p 2.520000 -0.000005 0.000011 -0.015790 -0.269992
11 5p 1.536500 0.000002 -0.000003 0.001286 -0.555145
12 5p 0.953400 0.000000 0.000004 -0.000517 -0.333057
ORB.ENERGY,a.u. -139.171910 -25.374265 -3.507196 -0.197279
NORM 1.000000 1.000001 1.000000 1.000000
< R > 0.114689 0.351365 0.939852 3.777242
< R2 > 0.016005 0.143028 1.008733 16.634887
< 1/R > 11.060334 3.909189 1.429677 0.331865
< 1/R**2 > 165.721364 32.336681 5.862322 0.313807
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 27.929000 0.010541 -0.003594
2 3d 15.771000 0.402123 -0.103601
3 3d 8.427800 0.174209 -1.002117
4 3d 7.390600 0.135450 0.859764
5 4d 12.364500 0.357445 0.037696
6 4d 4.720600 0.002120 0.529715
7 4d 3.004800 -0.000091 0.396615
8 4d 1.924300 0.000007 0.082009
ORB.ENERGY,a.u. -17.589547 -1.063118
NORM 1.000001 0.999999
< R > 0.323243 1.156915
< R2 > 0.123768 1.590772
< 1/R > 3.752680 1.144701
< 1/R**2 > 17.630760 2.416163

Total Energy= -5744.95041047 a.u.

Kinetic Energy= 5740.17052830 a.u.

Potential Energy= -11485.12093877 a.u.

Virial Ratio = -2.00083271

***** TESTING *****

1.0 - <1s 1s> = 0.3365E-06

1.0 - <2s 2s> = 0.5832E-06

1.0 - <3s 3s> = -0.8362E-06

1.0 - <4s 4s> = -0.1082E-05

1.0 - <5s 5s> = 0.3895E-06

1.0 - <2p 2p> = -0.2703E-07

1.0 - <3p 3p> = -0.6659E-06

1.0 - <4p 4p> = 0.1265E-06

1.0 - <5p 5p> = 0.6361E-07

1.0 - <3d 3d> = -0.6526E-06

1.0 - <4d 4d> = 0.1073E-05

<1s 2s> = -0.2817E-06

<1s 3s> = -0.3118E-06

<2s 3s> = -0.9740E-06

<1s 4s> = 0.4133E-06

<2s 4s> = -0.8089E-07

<3s 4s> = 0.2954E-06

<1s 5s> = -0.1290E-05

<2s 5s> = -0.3696E-06

<3s 5s> = -0.3806E-06

<4s 5s> = 0.7274E-07

<2p 3p> = 0.3313E-07

<2p 4p> = -0.1055E-05

<3p 4p> = 0.2440E-06

<2p 5p> = -0.9025E-06

<3p 5p> = 0.1088E-05

<4p 5p> = -0.3422E-06

<3d 4d> = -0.6542E-06

RETURN