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#Complete set of the non-redundant VB structures of the ozone are  <br/>[[File:Ozone-full2.png|450px]]<br> <math> \Phi_{\textrm{1}}= \frac{1}{\sqrt2}(\vert p_1\overline p_1p_2\overline p_3\vert + \vert p_1\overline p_1p_3\overline p_2\vert)
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#Complete set of the non-redundant VB structures of the ozone are (the red line represents the <math> \sigma - electrons </math>) <br/>[[File:Ozone-full2.png|450px]]<br> <math> \Phi_{\textrm{1}}= \frac{1}{\sqrt2}(\vert p_1\overline p_1p_2\overline p_3\vert + \vert p_1\overline p_1p_3\overline p_2\vert)
 
</math><br>  <math>  
 
</math><br>  <math>  
 
\Phi_{\textrm{2}}= \frac{1}{\sqrt2}(\vert p_3\overline p_3p_1\overline p_2\vert + \vert p_3\overline p_3p_2\overline p_1\vert)   
 
\Phi_{\textrm{2}}= \frac{1}{\sqrt2}(\vert p_3\overline p_3p_1\overline p_2\vert + \vert p_3\overline p_3p_2\overline p_1\vert)   

Dernière version du 18 janvier 2013 à 15:56

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VB applications on PI systems

In all the following exercises, <math>\pi</math> the system will be taken as active, and the <math>\sigma</math> system as inactive. In all VB calculations, the <math>\sigma</math> orbitals shall be described by MOs delocalized onto the whole molecule. The excersise involves calculation of all the electrons. Yet, in principle the <math>\sigma</math> system could aslo be frozen by using the bfi option. Thus, such inputs/outputs are also given however, to avoid redundency, the results from these inputs are not summarized.




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