Ab-initio calculations of the IR spectra of dicyanodiacetylene (C6N2) beyond the harmonic approximation
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DOI: 10.1016/j.cplett.2019.03.038
Abstract: Abstract On the grounds of a hybrid CCSD(T)/B3LYP/aug-cc-pVTZ anharmonic potential and the use of a variational and variational-perturbational methods, the IR spectra of dicyanodiacetylene C6N2 is revisited in the mid-infrared region up to 4500 cm−1. A… read more here.
Keywords: c6n2 beyond; dicyanodiacetylene c6n2; c6n2; spectra dicyanodiacetylene ... See more keywords