H₂

Natural Orbitals

Basissatz : 6-311G_p3_diffs_ci

S₀

CI EIGENSTATE 1 TOTAL ENERGY = -1.1710484526

NATURAL ORBITALS IN ATOMIC ORBITAL BASIS

----------------------------------------

1 2 3 4 5

1.9645 0.0199 0.0060 0.0043 0.0043

Das entspricht einer kovalenten Bindung

1 H 1 S 0.191888 0.381321 0.424294 0.000000 0.000000

2 H 1 S 0.282178 0.981460 0.052992 0.000000 0.000000

3 H 1 S 0.134447 0.488098 -0.507823 0.000000 0.000000

4 H 1 S -0.002973 -0.110064 0.049990 0.000000 0.000000

5 H 1 X 0.000000 0.000000 0.000000 0.000000 0.025740

6 H 1 Y 0.000000 0.000000 0.000000 0.025740 0.000000

7 H 1 Z -0.004799 0.003448 -0.055836 0.000000 0.000000

8 H 1 X 0.000000 0.000000 0.000000 0.000000 0.400828

9 H 1 Y 0.000000 0.000000 0.000000 0.400828 0.000000

10 H 1 Z -0.014501 0.016633 -0.204868 0.000000 0.000000

11 H 1 X 0.000000 0.000000 0.000000 0.000000 0.206291

12 H 1 Y 0.000000 0.000000 0.000000 0.206291 0.000000

13 H 1 Z -0.012041 -0.158992 0.037543 0.000000 0.000000

14 H 2 S 0.191888 -0.381321 0.424294 0.000000 0.000000

15 H 2 S 0.282178 -0.981460 0.052992 0.000000 0.000000

16 H 2 S 0.134447 -0.488098 -0.507823 0.000000 0.000000

17 H 2 S -0.002973 0.110064 0.049990 0.000000 0.000000

18 H 2 X 0.000000 0.000000 0.000000 0.000000 0.025740

19 H 2 Y 0.000000 0.000000 0.000000 0.025740 0.000000

20 H 2 Z 0.004799 0.003448 0.055836 0.000000 0.000000

21 H 2 X 0.000000 0.000000 0.000000 0.000000 0.400828

22 H 2 Y 0.000000 0.000000 0.000000 0.400828 0.000000

23 H 2 Z 0.014501 0.016633 0.204868 0.000000 0.000000

24 H 2 X 0.000000 0.000000 0.000000 0.000000 0.206291

25 H 2 Y 0.000000 0.000000 0.000000 0.206291 0.000000

26 H 2 Z 0.012041 -0.158992 -0.037543 0.000000 0.000000

T₁

CI EIGENSTATE 1 TOTAL ENERGY = -0.9996283109

NATURAL ORBITALS IN ATOMIC ORBITAL BASIS

----------------------------------------

1 2 3 4 5

1.0000 1.0000 0.0000 0.0000 0.0000

Beide Elektronen sind auf die beiden Atome lokalisiert

1 H 1 S 0.169393 0.166688 -0.012875 -0.019751 0.000000

2 H 1 S 0.360450 0.355468 -0.200801 -0.154523 0.000000

3 H 1 S 0.269417 0.262172 0.297785 0.037107 0.000000

4 H 1 S 0.005053 0.005865 -0.116724 0.245839 0.000000

5 H 1 X 0.000000 0.000000 0.000000 0.000000 0.000000

6 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.015616

7 H 1 Z -0.000004 0.000004 -0.015980 0.003789 0.000000

8 H 1 X 0.000000 0.000000 0.000000 0.000000 0.000000

9 H 1 Y 0.000000 0.000000 0.000000 0.000000 -0.007082

10 H 1 Z 0.000277 -0.000270 0.018725 0.098219 0.000000

11 H 1 X 0.000000 0.000000 0.000000 0.000000 0.000000

12 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.705866

13 H 1 Z 0.000571 -0.000541 -0.679168 0.605256 0.000000

14 H 2 S -0.169393 0.166688 -0.012875 0.019751 0.000000

15 H 2 S -0.360450 0.355468 -0.200801 0.154523 0.000000

16 H 2 S -0.269417 0.262172 0.297785 -0.037107 0.000000

17 H 2 S -0.005053 0.005865 -0.116724 -0.245839 0.000000

18 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000

19 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.015616

20 H 2 Z -0.000004 -0.000004 0.015980 0.003789 0.000000

21 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000

22 H 2 Y 0.000000 0.000000 0.000000 0.000000 -0.007082

23 H 2 Z 0.000277 0.000270 -0.018725 0.098219 0.000000

24 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000

25 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.705866

26 H 2 Z 0.000571 0.000541 0.679168 0.605256 0.000000

S₁

CI EIGENSTATE 2 TOTAL ENERGY = -0.7544191105

NATURAL ORBITALS IN ATOMIC ORBITAL BASIS

----------------------------------------

1 2 3 4 5

0.9894 0.9894 0.0055 0.0055 0.0023

im Grunde genommen ähnlich dem Triplett-Zustand !?

1 H 1 S -0.054860 0.173366 0.322061 -0.337685 0.000000

2 H 1 S -0.124263 0.310475 0.689397 -0.522742 0.000000

3 H 1 S 0.230439 0.432171 -0.698662 0.667360 0.000000

4 H 1 S 0.784190 0.768632 0.110461 1.030960 0.000000

5 H 1 X 0.000000 0.000000 0.000000 0.000000 0.000000

6 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.007692

7 H 1 Z 0.002057 -0.000054 0.006773 -0.000814 0.000000

8 H 1 X 0.000000 0.000000 0.000000 0.000000 0.000000

9 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.252732

10 H 1 Z 0.043843 -0.019470 0.041274 -0.055065 0.000000

11 H 1 X 0.000000 0.000000 0.000000 0.000000 0.000000

12 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.404367

13 H 1 Z 0.123663 -0.009797 0.543461 -0.164852 0.000000

14 H 2 S -0.173366 0.054860 0.322061 0.337685 0.000000

15 H 2 S -0.310475 0.124263 0.689397 0.522742 0.000000

16 H 2 S -0.432171 -0.230439 -0.698662 -0.667360 0.000000

17 H 2 S -0.768632 -0.784190 0.110461 -1.030960 0.000000

18 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000

19 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.007692

20 H 2 Z -0.000054 0.002057 -0.006773 -0.000814 0.000000

21 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000

22 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.252732

23 H 2 Z -0.019470 0.043843 -0.041274 -0.055065 0.000000

24 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000

25 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.404367

26 H 2 Z -0.009797 0.123663 -0.543461 -0.164852 0.000000

S₂, 1. Minimum

CI EIGENSTATE 3 TOTAL ENERGY = -0.7075422265

NATURAL ORBITALS IN ATOMIC ORBITAL BASIS

----------------------------------------

1 2 3 4 5

1.1815 0.8084 0.0073 0.0011 0.0006

geringe Neigung zur kovalenten Bindung ?

1 H 1 S -0.170400 0.110036 0.348428 -0.027575 0.317676

2 H 1 S -0.284758 0.208094 0.868790 -0.187387 0.235951

3 H 1 S -0.342869 -0.279846 -0.336030 1.194575 -0.927421

4 H 1 S 0.542659 0.591993 -0.658225 1.170935 0.471187

5 H 1 X 0.000000 0.000000 0.000000 0.000000 0.000000

6 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000

7 H 1 Z 0.002624 -0.002334 0.001537 -0.000939 -0.034437

8 H 1 X 0.000000 0.000000 0.000000 0.000000 0.000000

9 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000

10 H 1 Z 0.028427 -0.028294 -0.036101 0.044988 -0.325230

11 H 1 X 0.000000 0.000000 0.000000 0.000000 0.000000

12 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000

13 H 1 Z 0.026234 -0.009940 -0.053084 0.044431 0.096635

14 H 2 S -0.170400 0.110036 -0.348428 0.027575 0.317676

15 H 2 S -0.284758 0.208094 -0.868790 0.187387 0.235951

16 H 2 S -0.342869 -0.279846 0.336030 -1.194575 -0.927421

17 H 2 S 0.542659 0.591993 0.658225 -1.170935 0.471187

18 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000

19 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000

20 H 2 Z -0.002624 0.002334 0.001537 -0.000939 0.034437

21 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000

22 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000

23 H 2 Z -0.028427 0.028294 -0.036101 0.044988 0.325230

24 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000

25 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000

26 H 2 Z -0.026234 0.009940 -0.053084 0.044431 -0.096635

S₂, 2. Minimum

CI EIGENSTATE 3 TOTAL ENERGY = -0.7088706000

NATURAL ORBITALS IN ATOMIC ORBITAL BASIS

----------------------------------------

1 2 3 4 5

1.0774 0.8019 0.0877 0.0087 0.0063

eher ionisch ???

1 H 1 S 0.151809 0.080696 0.215078 0.007937 0.000000

2 H 1 S 0.306531 0.103971 0.558953 -0.021829 0.000000

3 H 1 S 0.376827 0.188807 0.045265 -0.140137 0.000000

4 H 1 S 0.101803 0.273434 -0.437492 0.344752 0.000000

5 H 1 X 0.000000 0.000000 0.000000 0.000000 0.009019

6 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000

7 H 1 Z 0.000261 -0.001834 0.003436 0.004886 0.000000

8 H 1 X 0.000000 0.000000 0.000000 0.000000 0.100000

9 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000

10 H 1 Z 0.003328 -0.002008 -0.000663 0.108663 0.000000

11 H 1 X 0.000000 0.000000 0.000000 0.000000 0.596872

12 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000

13 H 1 Z 0.021370 -0.113568 0.179510 0.482223 0.000000

14 H 2 S -0.151809 0.080696 0.215078 0.007937 0.000000

15 H 2 S -0.306531 0.103971 0.558953 -0.021829 0.000000

16 H 2 S -0.376827 0.188807 0.045265 -0.140137 0.000000

17 H 2 S -0.101803 0.273434 -0.437492 0.344752 0.000000

18 H 2 X 0.000000 0.000000 0.000000 0.000000 0.009019

19 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000

20 H 2 Z 0.000261 0.001834 -0.003436 -0.004886 0.000000

21 H 2 X 0.000000 0.000000 0.000000 0.000000 0.100000

22 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000

23 H 2 Z 0.003328 0.002008 0.000663 -0.108663 0.000000

24 H 2 X 0.000000 0.000000 0.000000 0.000000 0.596872

25 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000

26 H 2 Z 0.021370 0.113568 -0.179510 -0.482223 0.000000