For all dimers, the PM6-DH+ PES features a minimum geometry almost identical to the high-level reference equilibrium geometry.
Two different minimum energy geometries were obtained: one with C1 symmetry and the other with C2 symmetry, the latter with the lower energy is probably the global minimum geometry.
Models were optimized using global minimum geometry and energy parameters using PC Spartan Pro 1.0.5 (Wave function).
In a first step, gas-phase calculations for the vertical emission from the minimum geometry of the first excited state (S1) were performed (Table 2).
The absolute chemical shielding tensor field inside the C70 cage was calculated using the following procedure in Gaussian 09. 25 The energy minimum geometry was obtained with the DFT M06/cc-pVDZ method.
The corresponding minimum geometries were further optimized by Density Functional Theory (DFT) calculations at the B3LYP/6-31+G B3LYP/6-31+Gle 2.
Notably, the method is not restricted to minima molecular geometries such that optimized structures with negative frequencies are also tolerable.
To realize a more accurate evaluation for elliptical profile error, based on the minimum zone geometry optimization approach method, an algorithm for evaluating elliptical profile error is presented.
The minimum-energy geometry was achieved in all cases, and the geometrical and electronic parameters obtained were compared with experimental data.
Finally, the liquid metal remains in this deformed state until the oxidative potential is replaced by a reductive voltage that removes the oxide layer, allowing the Galinstan to return to its minimum-energy geometry (an application of "recapillarity" [13]).
The minimum energy geometry was achieved in all cases, the geometrical and electronic parameters are analysed, a dimerization reaction pathway is proposed, the heats of polymerization obtained are in excellent agreement with experimental data.
