Using Conformational Sampling to Model Spectral and Structural Changes of Molecules at Elevated Pressures
Year: 2025
Type: article
Abstract: Conformational sampling is nowadays a standard routine in computational chemistry. Within this work, we present a method to perform conformational sampling for systems exposed to elevated pressures within the CREST program, allowing us to model pressure-induced changes of molecular ensembles and structural parameters. For this purpose, we extend the molecular Hamiltonian with the PV (pressure times volume) term, using the solvent-accessible volume. The volume computation is performed within the new standalone library libpvol. A first application shows good agreement with experimental data and provides a reasonable explanation for severe pressure-induced structural and spectroscopic changes of the molecules dichloroethane and tetra(4-methoxyphenyl)ethylene.
Authors: Felix Zeller, Philipp Pracht, Tim Neudecker
Institutions: University of Bremen, Heidelberg University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: hybrid
Funder: Verband der Chemischen Industrie
OpenAlex ID: W4407406136