Local minimum-energy structures

Trajectories with different initial velocity assignments were computed for each of the local minimum energy structures located in the three low energy regions of space (A, B, and C see... 

Due to multiple rotatable bonds in the molecules, potential energy surface analysis is a useful technique to find the local minimum energy structures. The conformational performance of the 9-Cl TIBO compound was examined by the rotation and orientation in the space of the highly flexible DMA side chain. The potential energy surface or the hypersurface of the 9-Cl TIBO compound is shown in Fig. 3 by varying two sensitive dihedral angles of the DMA side chain defined as alpha (a) and befa (/3). The graphical presentation of... 

As observed in many theoretical studies of symmetric radicals (92), a HF wavefunction describing it ->- tt excited states preferentially localizes the hole on one moiety leading to a broken symmetry structure of the states with unequal bond lengths for the minimum energy structure. Similarly, for the n tt ... 

Figure 5.6 A representation of the change in the value of is-rotai demonstrating how the computation could stop at a local (X) rather than the true (global) minimum value. The use of molecular dynamics gives the structure kinetic energy which allows it to overcome energy barriers, such as Y, to reach the global minimum energy structure of the molecule...

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