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H2O (Read 3911 times)
Gerrit-Jan Linker
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H2O
25.03.11 at 20:16:29
 
H2O
 
HF calculation on H2O.  
Basisset: ANO-S
Optimised geometry
Charge: neutral
 
O-H distance = 0.966665 Angstrom
H-O-H angle = 107.68
 
Molecular orbitals:  
 
         Orbital        1         2         3         4         5         6         7
         Energy    -20.4272   -1.3210   -0.6855   -0.5298   -0.4772    0.2611    0.3603
         Occ. No.    2.0000    2.0000    2.0000    2.0000    2.0000    0.0000    0.0000
 
       1 H1  1s      0.0025    0.1150   -0.2323   -0.1277    0.0000    0.0526   -0.0345
       2 H1  *s      0.0069    0.0205   -0.1821   -0.1071    0.0000    0.8604   -1.1558
       3 H2  1s      0.0025    0.1150    0.2323   -0.1277    0.0000    0.0526    0.0345
       4 H2  *s      0.0069    0.0205    0.1821   -0.1071    0.0000    0.8604    1.1558
       5 O   1s      0.9832   -0.2298    0.0000   -0.0858    0.0000    0.1103    0.0000
       6 O   2s      0.0958    0.2180    0.0000    0.0800    0.0000   -0.0361    0.0000
       7 O   *s     -0.0377    0.7097    0.0000    0.3939    0.0000   -1.0412    0.0000
       8 O   2px     0.0034    0.0792    0.0000   -0.4445    0.0000   -0.2078    0.0000
       9 O   *px    -0.0064    0.0899    0.0000   -0.5149    0.0000   -0.4584    0.0000
      10 O   2py     0.0000    0.0000    0.0000    0.0000   -0.5210    0.0000    0.0000
      11 O   *py     0.0000    0.0000    0.0000    0.0000   -0.6323    0.0000    0.0000
      12 O   2pz     0.0000    0.0000    0.3959    0.0000    0.0000    0.0000   -0.3040
      13 O   *pz     0.0000    0.0000    0.3697    0.0000    0.0000    0.0000   -0.7779

 
MO 5 is truely a lone pair. It is 100% the 2py atomic orbital.
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« Last Edit: 26.03.11 at 12:15:59 by Gerrit-Jan Linker »  

h2o_mos.jpg

Gerrit-Jan Linker
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Gerrit-Jan Linker
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Posts: 75
H2O total electron density
Reply #1 - 25.03.11 at 21:17:05
 
H2O Total electron density
 
Note that you cannot identify the lone pairs on Oxygen.
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« Last Edit: 25.03.11 at 21:18:57 by Gerrit-Jan Linker »  

h2o_density.png

Gerrit-Jan Linker
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H2O Walsh diagram
Reply #2 - 26.03.11 at 12:09:08
 
H2O Walsh diagram
 
The Walsh diagram for H2O was calculated. The H-O-H angle was varied from 60 to 180 degrees.
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h2o_walsh.png

Gerrit-Jan Linker
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