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A Mechanochemical Model for the Simulation of Molecules and Molecular Crystals Under Hydrostatic Pressure

submitted on 10.08.2020, 10:15 and posted on 11.08.2020, 04:59 by Tim Stauch

A novel mechanochemical method for the simulation of molecules and molecular crystals under hydrostatic pressure, the eXtended Hydrostatic Compression Force Field (X-HCFF) approach, is introduced. In contrast to comparable methods, the desired pressure can be adjusted non-iteratively and molecules of general shape retain chemically reasonable geometries even at high pressures. The implementation of the X-HCFF approach is straightforward and the computational cost is practically the same as for a regular geometry optimization. Pressure can be applied by using any desired electronic structure method for which a nuclear gradient is available. The results of X-HCFF for pressure-dependent intramolecular structural changes in the investigated molecules and molecular crystals as well as a simple pressure-induced dimerization reaction are chemically intuitive and fall within the range of other established computational methods. Experimental spectroscopic data of a molecular crystal under pressure are reproduced accurately.


Email Address of Submitting Author


University of Bremen



ORCID For Submitting Author


Declaration of Conflict of Interest

There are no conflicts of interest to declare.

Version Notes

Initial submission