2014/01/01 by Kiran Sankar Maiti, Christoph Scheurer, Maiti, Kiran Sankar +1
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Spectroscopy and Laser Applications #Spectroscopy and Quantum Chemical Studies
paper · pdf · doi:10.48550/arxiv.1401.0333
openalex publication_date 2014/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Methyl benzoate (MB) is studied as a model compound for the development of new IR pulse schemes with possible applicability to biomolecules. Anharmonic vibrational modes of MB are calculated on different level (MP2, SCS, CCSD(T) with varying basis sets) ab-initio PESs using the vibrational self-consistent field (VSCF) method and its correlation corrected extensions. Dual level schemes, combining different quantum chemical methods for diagonal and coupling potentials, are systematically studied and applied successfully to reduce the computational cost. Isotopic substitution of β-hydrogen by deuterium is studied to obtain a better understanding of the molecular vibrational coupling topology.