Modified Cl2 xyz (#736)

The bond distance suggested in earlier version was 1.1 ångström, while based on experimental results, it is 1.988 ångström (based on https://cms.gutow.uwosh.edu/gutow/Chem371_F19/KGTS/Cl2/Cl2.html). This caused issues with convergence for the Molpro software when trying to optimize the species geometry.
ReactionMechanismGenerator · May 6, 2024 · 3631196 · 3631196
2 parents dfe93dd + 4b927d5
commit 3631196
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/arc/utils/scale.py b/arc/utils/scale.py
@@ -294,7 +294,7 @@ def get_species_list() -> list:
                'coords': ((0.0, 0.0, 0.11289), (0.0, 0.938024, -0.263409),
                           (0.812353, -0.469012, -0.263409), (-0.812353, -0.469012, -0.263409))}
     oh_xyz = {'symbols': ('O', 'H'), 'isotopes': (16, 1), 'coords': ((0.0, 0.0, 0.0), (0.0, 0.0, 0.967))}
-    cl2_xyz = {'symbols': ('Cl', 'Cl'), 'isotopes': (35, 35), 'coords': ((0.0, 0.0, 0.0), (0.0, 0.0, 1.1))}
+    cl2_xyz = {'symbols': ('Cl', 'Cl'), 'isotopes': (35, 35), 'coords': ((0.0, 0.0, 0.995), (0.0, 0.0, -0.995))}
 
     c2h2 = ARCSpecies(label='C2H2', smiles='C#C', multiplicity=1, charge=0)
     c2h2.initial_xyz = c2h2_xyz