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Issue 30, 2015
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Vibrational spectroscopy of Methyl benzoate

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Abstract

Methyl benzoate is studied as a model compound for the development of new IR pulse schemes with possible applicability to biomolecules. Anharmonic vibrational modes of Methyl benzoate 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.

Graphical abstract: Vibrational spectroscopy of Methyl benzoate

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Supplementary files

Article information


Submitted
19 Apr 2015
Accepted
21 May 2015
First published
21 May 2015

Phys. Chem. Chem. Phys., 2015,17, 19735-19744
Article type
Paper
Author version available

Vibrational spectroscopy of Methyl benzoate

K. S. Maiti, Phys. Chem. Chem. Phys., 2015, 17, 19735
DOI: 10.1039/C5CP02281A

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