The empirical equilibrium structure of diacetylene

Details The empirical equilibrium structure of diacetylene The empirical equilibrium structure of diacetylene

2008-02-28

arxiv.org/abs/0802.4200v1

Physics

Chemical Physics

12 pages, accepted for publication in J. Mol. Spectrosc

Scientific paper

10.1016/j.jms.2008.02.020

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-consistent basis sets cc-pVXZ, cc-pCVXZ, and cc-pwCVXZ, as well as the ANO2 basis set of Almloef and Taylor. An empirical equilibrium structure based on experimental rotational constants for thirteen isotopic species of diacetylene and computed zero-point vibrational corrections is determined (r_e^emp: rC-H=1.0615 A, rCtripleC=1.2085 A, rC-C = 1.3727 A) and in good agreement with the best theoretical structure (CCSD(T)/cc-pCV5Z: rC-H=1.0617 Angstrom, rCtripleC=1.2083 A, rC-C=1.3737 A). In addition, the computed fundamental vibrational frequencies are compared with the available experimental data and found in satisfactory agreement.

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