Results 1 - 1 of 1
Results 1 - 1 of 1. Search took: 0.012 seconds
[en] Highlights: • Trans-RPSB S0 and S1 PESs, MECIs and MEPs connecting the FC point studied with SI-SA-REKS. • QTAIM explained the consequences of the variation in the bond length alternation distortion. • The ellipticity ε variations explained by the range of existence particular closed-shell BCPs. • Quantum topology phase diagrams quantified the clockwise and counter-clockwise torsions. • Explained why the order of favorable torsion θ was C7C8 BCP > C9C10 BCP > C11C12 BCP. A QTAIM investigation of the torsion in both the clockwise and counter-clockwise directions about the π bonds of the retinal protonated Schiff base chromophore in the lowest electronically excited state provided a detailed description of the changing bonding topology that was sensitive to both the torsion and the direction of torsion. Analysis of the separate torsion calculations demonstrated a clear order of preferred bonding torsion in terms of principles of maximizing bonding. Unusual behavior of the bond ellipticity in the S1 state was found for the two less favorable bonds for torsion and explained in terms of the presence of weak bonding interactions.