# Benzoyl Peroxide O-O Bond Scan This report summarizes three AMS PES scans for benzoyl peroxide using the MLPotential engine with model `UMA-S-1.2-OMol`. The peroxide O-O bond was identified by looping over oxygen atoms and inspecting `ChemicalSystem.bonds` for an oxygen neighbor. ## Provenance - `spinpol_0` loaded from `01-benzoyl-peroxide-oo-scan_workdir/spinpol_0/ams.rkf`. Closed-shell reference PES scan for the peroxide O-O cleavage. - `spinpol_1` loaded from `01-benzoyl-peroxide-oo-scan_workdir/spinpol_1/ams.rkf`. Open-shell PES scan with one excess alpha electron. - `spinpol_2` loaded from `01-benzoyl-peroxide-oo-scan_workdir/spinpol_2/ams.rkf`. Open-shell PES scan with two excess alpha electrons. ## Energy Plot ![Energy vs O-O distance](pes_scan.png) ## Summary Table | spinpolarization | min_distance_angstrom | max_distance_angstrom | minimum_energy_hartree | minimum_relative_energy_kcal_per_mol | |-------------------:|------------------------:|------------------------:|-------------------------:|---------------------------------------:| | 0.000000 | 1.362770 | 3.000000 | -840.394601 | 0.000000 | | 1.000000 | 1.362770 | 3.000000 | -840.370230 | 15.292577 | | 2.000000 | 1.362770 | 3.000000 | -840.339771 | 34.406324 | ## Lowest-Energy Structures The lowest-energy bonded state in the full scan set occurs at `spinpolarization = 0` and `d(O-O) = 1.465` angstrom. Here, 'bonded' means `d(O-O) <= 2.0` angstrom. ![Lowest-energy bonded state](bonded_state.png) The lowest-energy dissociated state was defined as the lowest-energy structure at the largest scanned O-O distance (`d(O-O) = 3.000` angstrom). It occurs for `spinpolarization = 2`. ![Lowest-energy dissociated state](dissociated_state.png) ## Calculation Inputs ### spinpol_0 ```ams PESScan CalcPropertiesAtPESPoints yes ScanCoordinate Distance 9 10 1.362770 3.000000 nPoints 17 End End Task PESScan System Atoms C -5.7853396399 -0.3775293408 0.0534624364 C -5.2739631081 -1.6580062127 -0.1693324182 C -3.8914954472 -1.8626507642 -0.2206186121 C -3.0051209562 -0.7825471751 -0.0485731184 C -3.5318256026 0.5027433484 0.1752200639 C -4.9152265407 0.7014132161 0.2255077074 C -1.5415025506 -0.9907446742 -0.1014385978 O -1.0682590904 -2.1425240610 -0.3020011407 O -0.6753399226 0.0875991932 0.0705568759 O 0.6753406192 -0.0876011042 0.0246319173 C 1.5415028692 0.9907428504 0.1966270716 O 1.0682589594 2.1425216033 0.3971938037 C 3.0051212579 0.7825461682 0.1437610029 C 3.8914945837 1.8626501390 0.3158080689 C 5.2739621418 1.6580070013 0.2645206976 C 5.7853400594 0.3775310800 0.0417224843 C 4.9152277561 -0.7014117837 -0.1303242755 C 3.5318266896 -0.5027431696 -0.0800346166 H -6.8556482602 -0.2213784496 0.0927828415 H -5.9492663902 -2.4933590925 -0.3025168635 H -3.5178200329 -2.8639890493 -0.3945270611 H -2.8770162470 1.3542663339 0.3113864878 H -5.3127831836 1.6932542256 0.3980989839 H 3.5178177234 2.8639876480 0.4897194499 H 5.9492634706 2.4933607184 0.3977065034 H 6.8556482458 0.2213806547 0.0024015641 H 5.3127847693 -1.6932521841 -0.3029171726 H 2.8770178270 -1.3542671195 -0.2162024114 End BondOrders 1 2 1.5 1 6 1.5 1 19 1.0 2 3 1.5 2 20 1.0 3 4 1.5 3 21 1.0 4 5 1.5 4 7 1.0 5 6 1.5 5 22 1.0 6 23 1.0 7 8 2.0 7 9 1.0 9 10 1.0 10 11 1.0 11 12 2.0 11 13 1.0 13 14 1.5 13 18 1.5 14 15 1.5 14 24 1.0 15 16 1.5 15 25 1.0 16 17 1.5 16 26 1.0 17 18 1.5 17 27 1.0 18 28 1.0 End End Engine mlpotential Model UMA-S-1.2-OMol UnpairedElectrons 0 Unrestricted yes EndEngine ``` ### spinpol_1 ```ams PESScan CalcPropertiesAtPESPoints yes ScanCoordinate Distance 9 10 1.362770 3.000000 nPoints 17 End End Task PESScan System Atoms C -5.7853396399 -0.3775293408 0.0534624364 C -5.2739631081 -1.6580062127 -0.1693324182 C -3.8914954472 -1.8626507642 -0.2206186121 C -3.0051209562 -0.7825471751 -0.0485731184 C -3.5318256026 0.5027433484 0.1752200639 C -4.9152265407 0.7014132161 0.2255077074 C -1.5415025506 -0.9907446742 -0.1014385978 O -1.0682590904 -2.1425240610 -0.3020011407 O -0.6753399226 0.0875991932 0.0705568759 O 0.6753406192 -0.0876011042 0.0246319173 C 1.5415028692 0.9907428504 0.1966270716 O 1.0682589594 2.1425216033 0.3971938037 C 3.0051212579 0.7825461682 0.1437610029 C 3.8914945837 1.8626501390 0.3158080689 C 5.2739621418 1.6580070013 0.2645206976 C 5.7853400594 0.3775310800 0.0417224843 C 4.9152277561 -0.7014117837 -0.1303242755 C 3.5318266896 -0.5027431696 -0.0800346166 H -6.8556482602 -0.2213784496 0.0927828415 H -5.9492663902 -2.4933590925 -0.3025168635 H -3.5178200329 -2.8639890493 -0.3945270611 H -2.8770162470 1.3542663339 0.3113864878 H -5.3127831836 1.6932542256 0.3980989839 H 3.5178177234 2.8639876480 0.4897194499 H 5.9492634706 2.4933607184 0.3977065034 H 6.8556482458 0.2213806547 0.0024015641 H 5.3127847693 -1.6932521841 -0.3029171726 H 2.8770178270 -1.3542671195 -0.2162024114 End BondOrders 1 2 1.5 1 6 1.5 1 19 1.0 2 3 1.5 2 20 1.0 3 4 1.5 3 21 1.0 4 5 1.5 4 7 1.0 5 6 1.5 5 22 1.0 6 23 1.0 7 8 2.0 7 9 1.0 9 10 1.0 10 11 1.0 11 12 2.0 11 13 1.0 13 14 1.5 13 18 1.5 14 15 1.5 14 24 1.0 15 16 1.5 15 25 1.0 16 17 1.5 16 26 1.0 17 18 1.5 17 27 1.0 18 28 1.0 End End Engine mlpotential Model UMA-S-1.2-OMol UnpairedElectrons 1 Unrestricted yes EndEngine ``` ### spinpol_2 ```ams PESScan CalcPropertiesAtPESPoints yes ScanCoordinate Distance 9 10 1.362770 3.000000 nPoints 17 End End Task PESScan System Atoms C -5.7853396399 -0.3775293408 0.0534624364 C -5.2739631081 -1.6580062127 -0.1693324182 C -3.8914954472 -1.8626507642 -0.2206186121 C -3.0051209562 -0.7825471751 -0.0485731184 C -3.5318256026 0.5027433484 0.1752200639 C -4.9152265407 0.7014132161 0.2255077074 C -1.5415025506 -0.9907446742 -0.1014385978 O -1.0682590904 -2.1425240610 -0.3020011407 O -0.6753399226 0.0875991932 0.0705568759 O 0.6753406192 -0.0876011042 0.0246319173 C 1.5415028692 0.9907428504 0.1966270716 O 1.0682589594 2.1425216033 0.3971938037 C 3.0051212579 0.7825461682 0.1437610029 C 3.8914945837 1.8626501390 0.3158080689 C 5.2739621418 1.6580070013 0.2645206976 C 5.7853400594 0.3775310800 0.0417224843 C 4.9152277561 -0.7014117837 -0.1303242755 C 3.5318266896 -0.5027431696 -0.0800346166 H -6.8556482602 -0.2213784496 0.0927828415 H -5.9492663902 -2.4933590925 -0.3025168635 H -3.5178200329 -2.8639890493 -0.3945270611 H -2.8770162470 1.3542663339 0.3113864878 H -5.3127831836 1.6932542256 0.3980989839 H 3.5178177234 2.8639876480 0.4897194499 H 5.9492634706 2.4933607184 0.3977065034 H 6.8556482458 0.2213806547 0.0024015641 H 5.3127847693 -1.6932521841 -0.3029171726 H 2.8770178270 -1.3542671195 -0.2162024114 End BondOrders 1 2 1.5 1 6 1.5 1 19 1.0 2 3 1.5 2 20 1.0 3 4 1.5 3 21 1.0 4 5 1.5 4 7 1.0 5 6 1.5 5 22 1.0 6 23 1.0 7 8 2.0 7 9 1.0 9 10 1.0 10 11 1.0 11 12 2.0 11 13 1.0 13 14 1.5 13 18 1.5 14 15 1.5 14 24 1.0 15 16 1.5 15 25 1.0 16 17 1.5 16 26 1.0 17 18 1.5 17 27 1.0 18 28 1.0 End End Engine mlpotential Model UMA-S-1.2-OMol UnpairedElectrons 2 Unrestricted yes EndEngine ``` ## Conclusion Among the three scans, the global minimum is found for `spinpolarization = 0`. At the dissociation limit sampled here (`~3.0` angstrom), the lowest-energy state is obtained for `spinpolarization = 2`.