Sciencemadness Discussion Board
Not logged in [Login - Register]
Go To Bottom

Printable Version  
Author: Subject: Whats a DOS spectrum and what are "virtual orbitals"?
CrimpJiggler
Hazard to Self
**




Posts: 75
Registered: 1-9-2011
Member Is Offline

Mood: No Mood

[*] posted on 28-4-2014 at 11:32
Whats a DOS spectrum and what are "virtual orbitals"?


I installed this program called GaussSum for linux, its pretty useful, extracts data from your Gaussian log files and plots them as a graph, it'll plot the optimisation steps (which is a logarithmic curve if the optimisation went smoothly) as well as IR, Raman and UV spectra. It also plots "DOS Spectra", I don't know what they are exactly, heres what it looks like:

its got something to do with molecular orbitals, but beyond that I haven't a clue and can't find any info on it. What are virtual orbitals? Its a big molecule I was running calculations on, maybe these DOS spectra are usually simpler looking. What information are they supposed to tell you though? Do they tell you what orbitals are occupied, and which ones aren't?
View user's profile View All Posts By User
phlogiston
International Hazard
*****




Posts: 1262
Registered: 26-4-2008
Location: Neon Thorium Erbium Lanthanum Neodymium Sulphur
Member Is Offline

Mood: pyrophoric

[*] posted on 28-4-2014 at 11:43


DOS = Density of States
The spectrum tells you how many states are available at different energies.

Virtual orbitals are orbitals that not occupied in the ground state.




-----
"If a rocket goes up, who cares where it comes down, that's not my concern said Wernher von Braun" - Tom Lehrer
View user's profile View All Posts By User
CrimpJiggler
Hazard to Self
**




Posts: 75
Registered: 1-9-2011
Member Is Offline

Mood: No Mood

[*] posted on 28-4-2014 at 12:12


So states in this case means orbitals? If so, then. -20 eV is the energy required to pull electrons out of the inner orbitals, is that it? Cheers for the answer, the spectrum makes a whole lot more sense to me now. With a simple molecule, there'll only be a few lines.
View user's profile View All Posts By User

  Go To Top