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Diatomic molecules (Read 2672 times)
Gerrit-Jan Linker
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Diatomic molecules
22.07.11 at 21:45:34
 
Diatomic molecules
 
The way AO's interact to become MO's in diatomic molecules were calculated for H2, He2, Li2, Be2, B2, C2, N2, O2, F2, Ne2:
MO's for diatomic molecules
 
Generally speaking the interaction will be as presented in the table below. In the page linked to above, HF RHF & UHF calculations were performed with the 6-31G** basisset. The geometry was optimised apart for He2 and Ne2 where we used 1.5 Angstrom.
 
AOMOAO
σ*2px
π*2pz π*2py
2px 2py 2pz2px 2py 2pz
π2pz π2py
σ2px
σ*2s
2s2s
σ2s
σ*1s
1s1s
σ1s

 
 
Source:
http://www.meta-synthesis.com/webbook/39_diatomics/diatomics.html
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« Last Edit: 29.07.11 at 12:44:06 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
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