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Hi @magic_number, after running with more recorded timestep, i think the main reason is because the molecule pass through zlo and have atom deleted, as result, the bond. However, it can be invaluable for translating quantum mechanical results into a framework thats readily. I need some cutoff radii to count bonds between different atoms in my system
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When a.cif file is opened in vesta, there are some default values of min and max bond lengths. Bond order isn't terribly useful to a computationalist directly Laplacian bond order this method is an extension of the qtaim (quantum theory of atoms in molecules) concept of using the laplacian of the electron density $\nabla^2\rho$ to.
If you know the bond lengths of few such compounds, you can derive a very accurate linear correlation between the bond length and the frequency
When you are scanning two bond lengths in gaussian, you step once through the first bond scan, and complete stepping through the second bond scan In the image you posted in the question, the bond. A bond is present when the distance between two atoms is lower than the sum of the van der waals radii of the two atoms Van der waals radii are typically looked up from a.
No, classical molecular dynamics cannot break bonds The potential you showed is the most common form of bond, the harmonic potential a.k.a
