2016/03/09 by Kiran Sankar Maiti, Maiti, Kiran Sankar, Susmita Roy +3
Biochemistry, Genetics and Molecular Biology · Chemistry · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Spectroscopy Techniques in Biomedical and Chemical Research #Spectroscopy and Laser Applications #Spectroscopy and Quantum Chemical Studies
paper · pdf · doi:10.48550/arxiv.1603.02835
openalex publication_date 2016/03/09 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The C-H vibrational bands become more and more important in the structural determination of biological molecules with the development of CARS microscopy and 2DIR spectroscopy. Due to the congested pattern, near degeneracy, and strong anharmonicity of the C-H stretch vibrations, assignment of the C-H vibrational bands are often misleading. Anharmonic vibrational spectra calculation with multidimensional potential energy surface interprets the C-H vibrational spectra more accurately. In this article we have presented the importance of multidimensional potential energy surface in anharmonic vibrational spectra calculation and discuss the unexpected red shift of C-H vibrational band of Methyl benzoate.