Rigid Body Approximation for the Anharmonic Description of Molecule-Surface Vibrations.
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DOI: 10.1021/acs.jctc.2c00597
Abstract: We present an anharmonic approach for molecule-surface vibrations that employs rigid body coordinates, based on the Rodrigues rotation formula, to describe curvilinear displacements (rotations and translations) of the molecule along normal modes. These displacements are… read more here.
Keywords: ch4; mof; molecule surface; surface vibrations ... See more keywords