Predicting Frequency from the External Chemical Environment: OH Vibrations on Hydrated and Hydroxylated Surfaces
Andreas Röckert, Jolla Kullgren, Kersti Hermansson
Abstract
(H···O) hydrogen bond distance is particularly strong, indicating the primary cause of the frequency shift. (ii) Similarly, the electric field along the H-bond vector is also a good descriptor. (iii) Highly detailed machine learning descriptors (ACSF, SOAP) are less intuitive but were found to be more capable descriptors. (iv) Combinations of geometric and QM descriptors give the best predictions, supplying complementary information.
Topics & Concepts
AnharmonicityHydrogen bondMoleculeIntermolecular forceChemistryMolecular descriptorGaussianVibrationChemical physicsComputational chemistryMolecular physicsBiological systemQuantitative structure–activity relationshipPhysicsQuantum mechanicsStereochemistryBiologyOrganic chemistrySpectroscopy and Quantum Chemical StudiesMachine Learning in Materials ScienceMetabolomics and Mass Spectrometry Studies