The empirical equilibrium structure of diacetylene

Preprint English OPEN
Thorwirth, S.; Harding, M. E.; Muders, D.; Gauss, J.;
(2008)

High-level quantum-chemical calculations are reported at the MP2 and CCSD(T) levels of theory for the equilibrium structure and the harmonic and anharmonic force fields of diacetylene, HCCCCH. The calculations were performed employing Dunning's hierarchy of correlation-... View more
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