Article ID Journal Published Year Pages File Type
7670354 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2018 27 Pages PDF
Abstract
B3PW91/QZ optimized geometry and Mayer bond order for YC2 confirm that the bonding of CC is double bond rather than intermediate between a double and triple bond. The complete third and the semi-diagonal quartic force fields and spectroscopic constants of YC2 and its 13C isotopologues are calculated.145
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Physical Sciences and Engineering Chemistry Analytical Chemistry
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DFT calculations for anharmonic force field and spectroscopic constants of YC2 and its 13C isotopologues
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