Fig. 5: Calculation of the potential energy surface.
From: Substituted Fullerenes for Enhanced Optical Nuclear Hyperpolarization in Random Orientations
Potential energy surfaces along the linear coordinate between the energetically lowest point within the highest symmetry and characteristic geometries. Calculations were performed with the ORCA 5.0.4 program package and minimum energy crossing points between T1 and T2 states were obtained by using minimum-energy conical intersection calculations at the same level. The top three figures (C60H2, trans-1 and trans-2) have energetically lowest points without constraints, while the three bottom figures (Equatorial e-1, trans-3 and trans-4) have minimum energy crossing points for T1/T2 states near the T1 energy minima. Red and blue curves represent T1 and T2 energy surfaces, respectively. Dotted gray lines represent the barrier heights between the energy minima. The structures of trans-3 and trans-4 at the minimum energy crossing points retained almost the same symmetry as the most stable structure of T1 (C2 and Cs, respectively), but are denoted as C1 in the figures. Source data are provided as a Source Data file.
