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How may I calculate the bond length between two atoms? Bond formation could be something like 1-P break b r e a k You could also run quantum calculations for all possible pairs (or higher order clusters) of atoms or hit the literature to look up experimental bond strengths for greater accuracy
How may I estimate the bond energy of a molecule? Can I estimate the bond energy by running a single Gaussian calculation of the fragments at very long separation (say, 40 angstroms)? Or do I have to calculate each fragment without the other?
Bond length from infrared spectra? - 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
Lost atoms in LAMMPS - Matter Modeling Stack Exchange 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
What is the bond length of O2--? - Matter Modeling Stack Exchange The real bond length could be obtained by doing a CBS extrapolation using FCI-level calculations with aug-cc-pCV8Z and aug-cc-pCV9Z, then adding corrections for relativity, QED, Born-Oppenheimer breakdown, finite nuclear size effects, etc ) and perhaps calculating a full potential energy curve and solving the rovibrational Schroedinger equation
How to carry out BSSE correction in ORCA? 2 I'm working on a diatomic molecule and need to accurately describe its bond dissociation energy I plan to perform BSSE correction (Counterpoise or some other) for this molecule While Gaussian handles this in a single step, I'm struggling with how to carry out this correction in ORCA
Number of hydrogen bonds - Matter Modeling Stack Exchange I'm studying hydrogen bonds in a water system The commonly accepted parameters are: D-A distance = 3 5 Å and H-D-A angle = 30° To analyze the hydrogen bonds, I plotted the number of hydrogen bond
Generate structure using atomic coordinates - Matter Modeling Stack . . . 10 To understand the new coordinates after altering the bond length of the C-O bonds you can use the below approach: Let us first visualize the positions of all the atoms before and after altering the bond length: The atoms with * are the atoms at the new coordinates after bond altering So imagine a vector from the O atom to the C atom