molecular spectrum of neutral/oxidized molecule

[shank]

Dear All
Is it possible to find out energy level diagram after oxidation of molecule.In other words,how to find our energy spectrum of neutral and oxidized molecule.Please help.
with best regards
shank

[zh]

First, you should understand what is the meaning of "oxidized molecule". For example, a H2 molecule, its oxidized form will be a water (H2O) molecule. The energy level diagram of these molecule can be easily done by the ATK package. They have been demonstrated in the manual.

[shank]

I  did not mean the oxidation what  you mentioned.What you said is the addition of oxygen.I mean,the removal of electron  from the molecule.I like to give examples,Fe2+ -(1e-) = Fe3+ , C6H6 - (1e-)=C6H6+,these are loss of one electron,oxidation.In the second example ,using ATK, molecular spectrum of C6H6 can be obtained.I want to know the procedure to obtain molecular spectrum   when 1e remove from C6H6.I hope now i am clear.
with best regards

[Anders Blom]

If you are looking for the spectrum of an isolated, charged molecule, this functionality is available in ATK 2010.02. You can specify the total net charge of the system. In fact, we have a tutorial that shows how to do this precisely for C6H6!

[shank]

Thanks for reply.What i want to know is exactly mentioned in the tutorial.Though i use 2008.10.Now i have to learn new one.
Thanks once again.I like this forum very much.It  helps me a lot.Thanks again for such wonderful forum.
with best regards