Millimeterwave rotational spectrum and theoretical calculations of cis-propionic acid

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dc.contributor.authorChakraborty, Shamik
dc.date.accessioned2021-11-11T11:05:02Z
dc.date.available2021-11-11T11:05:02Z
dc.date.issued2015-01
dc.description.abstractThe millimeterwave rotational spectra of the cis conformer of propionic acid (C3H6O2) have been investigated in the ground vibrational state in the frequency range of 80.0–100.0 GHz. Many high J and K−1 (Jmax = 50, K−1 = 12) rotational lines have been assigned. A least-squares analysis of the measured and previously reported rotational transition frequencies resulted in the determination of an improved set of rotational and centrifugal distortion (CD) constants of the molecule. Detailed MP2 and DFT calculations were also carried out with various functional and basis sets to evaluate the spectroscopic constants, dipole moment, and various structural parameters of cis-propionic acid and compared with the corresponding experimental values. Potential energy surface has been calculated to identify other probable conformers in this molecule.en_US
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0022286014008813
dc.identifier.urihttp://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/3419
dc.language.isoenen_US
dc.publisherElsieveren_US
dc.subjectChemistryen_US
dc.subjectMicrowave spectroscopyen_US
dc.subjectDFT and MP2 calculationsen_US
dc.subjectStructureen_US
dc.subjectCentrifugal distortion constantsen_US
dc.titleMillimeterwave rotational spectrum and theoretical calculations of cis-propionic aciden_US
dc.typeArticleen_US

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