The empirical equilibrium structure of diacetylene

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Thorwirth, S.; Harding, M. E.; Muders, D.; Gauss, J.;

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
  • References (35)
    35 references, page 1 of 4

    [1] I. A. Maretina, B. A. Trofimov, Russ. Chem. Rev. 69 (2000) 591-608.

    [2] V. G. Kunde, A. C. Aikin, R. A. Hanel, D. E. Jennings, W. C. Maguire, R. E. Samuelson, Nature 292 (1981) 686-688.

    [3] J. Cernicharo, A. M. Heras, A. G. G. M. Tielens, J. R. Pardo, F. Herpin, M. Gu´elin, L. B. F. M. Waters, Astrophys. J. 546 (2001) L123-L126.

    [4] G. Tay, G. F. Metha, F. Shanks, D. McNaughton, Struct. Chem. 6 (1995) 47-55.

    [5] K. Matsumura, R. D. Suenram, F. J. Lovas, T. Tanaka, J. Mol. Spectrosc. 240 (2006) 120-126.

    [6] P. Botschwina, C. Puzzarini, J. Mol. Spectrosc. 208 (2001) 292-294.

    [7] J. Gauss, Coupled Cluster Theory, in: P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollmann, H. F. Schaefer, P. R. Schreiner (Eds.), Encyclopedia of Computational Chemistry, Wiley, Chichester, 1998, pp. 615- 636.

    [8] J. F. Stanton, J. Gauss, Int. Rev. Phys. Chem. 19 (2000) 61-95.

    [9] K. Raghavachari, G. W. Trucks, J. A. Pople, M. Head-Gordon, Chem. Phys. Lett. 157 (1989) 479-483.

    [10] T. H. Dunning, J. Chem. Phys. 90 (1989) 1007-1023.

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