Moyra Bond (possibly better known as J M Bond) was the best-selling author of the Bond Assessment Papers. First published in 1964 as Assessment Papers in Mathematics (and English and Verbal Reasoning) ...
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 connecting that atom is lost. But I know having a fixed z boundary is possible to run because that's what I found from several lammps papers.
The only proper way to do it ab initio is to calculate the energy (E) for various internuclear distances (R) and then to approximate the equilibrium bond length by choosing the distance which has the lowest energy, or by fitting the E (R) points to something like a Morse potential (which is decent for short-distances), Lennard-Jones potential (which is decent for large distances), or the one ...
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 characterize bonding. Standard QTAIM just uses the value of $\nabla^2\rho$ at bond critical points (minimum electron density along the bond, max along orthogonal directions), but these values are unintuitive and often don ...
What are the types of bond orders? - Matter Modeling Stack Exchange
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. So while you can't directly predict bond lengths from IR alone, you can likely develop a correlation between a particular IR frequency and bond length for a series of related compounds.