Skip to content

Commit

Permalink
When making a Species allow adsorbate resonance structures different …
Browse files Browse the repository at this point in the history
…multiplicity.

When a metal surface is involved, your adsorbate may
have different multiplicity in different resonance forms
because you may hybridize a radical onto the metal
where it "disappears". 

It is an attempt to address 
ReactionMechanismGenerator#1820
  • Loading branch information
rwest committed Apr 30, 2020
1 parent 670f28c commit 3a520c6
Showing 1 changed file with 3 additions and 1 deletion.
4 changes: 3 additions & 1 deletion rmgpy/species.py
Original file line number Diff line number Diff line change
Expand Up @@ -123,7 +123,9 @@ def __init__(self, index=-1, label='', thermo=None, conformer=None, molecule=Non
self._smiles = smiles

# Check multiplicity of each molecule is the same
if molecule is not None and len(molecule) > 1:
# although forgive things with a surface site because metals can
# "absorb" radicals.
if molecule is not None and len(molecule) > 1 and not molecule[0].contains_surface_site():
mult = molecule[0].multiplicity
for m in molecule[1:]:
if mult != m.multiplicity:
Expand Down

0 comments on commit 3a520c6

Please sign in to comment.