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oai:gredos.usal.es:10366/1700422026-02-26T01:02:30Zcom_10366_138663com_10366_4512com_10366_3823col_10366_138665

Martín Santa Daría, Alberto Avila, Gustavo Mátyus, Edit 2021 [EN]Curvilinear kinetic energy models are developed for variational nuclear motion computa- tions including the inter- and the low-frequency intra-molecular degrees of freedom of the formic acid dimer. The coupling of the inter- and intra-molecular modes is studied by solv- ing the vibrational Schr¨odinger equation for a series of vibrational models, from two up to ten active vibrational degrees of freedom by selecting various combinations of active modes and constrained coordinate values. Vibrational states, nodal assignment, and infrared vi- brational intensity information is computed using the the full-dimensional potential energy surface (PES) and electric dipole moment surface developed by Qu and Bowman [Phys. Chem. Chem. Phys. 18, 24835 (2016); J. Chem. Phys. 148, 241713 (2018)]. Good results are obtained for several fundamental and combination bands in comparison with with jet-cooled vibrational spectroscopy experiments, but the description of the ν8 and ν9 fundamental vibrations, which are close in energy and have the same symmetry, appears to be problematic. For further progress in comparison with experiment, the potential energy surface, and in particular, its multi-dimensional couplings representation, requires further improvement. application/pdf http://hdl.handle.net/10366/170042 eng ROYAL SOC. CHEMISTRY Fingerprint region of the formic acid dimer: variational vibrational computations in curvilinear coordinates info:eu-repo/semantics/article TEXT Gredos. Repositorio Documental de la Universidad de Salamanca Hispana