Issue 30, 2015

Vibrational spectroscopy of Methyl benzoate

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

Supplementary files

Article information

Article type
Paper
Submitted
19 Apr 2015
Accepted
21 May 2015
First published
21 May 2015

Phys. Chem. Chem. Phys., 2015,17, 19735-19744

Author version available

Vibrational spectroscopy of Methyl benzoate

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements