NDLI: Vibrational spectroscopy of Methyl benzoate.

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Vibrational spectroscopy of Methyl benzoate.

Content Provider	Semantic Scholar
Author	Maiti, Kiran Sankar
Copyright Year	2014
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.
Starting Page	224
Ending Page	232
Page Count	9
File Format	PDF HTM / HTML
arXiv	1401.0333
Alternate Webpage(s)	http://www.rsc.org/suppdata/c5/cp/c5cp02281a/c5cp02281a1.pdf
Alternate Webpage(s)	https://arxiv.org/pdf/1401.0333.pdf
PubMed reference number	26050760v1
Alternate Webpage(s)	https://doi.org/10.1039/c5cp02281a
DOI	10.1039/c5cp02281a
Journal	Physical chemistry chemical physics : PCCP
Volume Number	17
Issue Number	30
Language	English
Access Restriction	Open
Subject Keyword	Anatomy, Regional Benzoates Deuterium Dual methyl benzoate
Content Type	Text
Resource Type	Article

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