Re: [Jmol-users] orbitals as cartoons

[Hens B. <h.b...@cm...>]

Bob Hanson wrote:

>>    
>>
>What we can now do is depict isosurfaces for:
>
> (a) CUBE files,
> (b) essentially equivalent but 1/500 the size JVXL files,
> (c) atomic orbitals centered at (0,0,0) and aligned with the molecular 
>xyz axis.
>
>The fact that we can do (c) suggests that any reasonable built-in 
>function could be mapped.
>The isosurface method is just calling:
>
>  value = getPsi2(x,y,z)
>
>so I don't se why we couldn't substitute in a few other functions as 
>well -- perhaps a small set of hybrids.
>
>The real question is simply: How does one orient these so that they are 
>actually useful in relation to molecules?
>  
>
You mean: like a p orbital at any heavy atom, perpendicular to the plane 
of the atom and its neighbours?
And an sp3 type, pointing along the axis defined by the other three 
substituents at an atom?
Or a hybrid of the two, defined by the deviation from planarity of the 
central atom?
I think that would be great, and cover many text book examples.

Hens