Theoretical and Experimental Chemistry

, Volume 18, Issue 5, pp 560–564 | Cite as

Nonempirical CI calculations of vertical electronic transition energies in linear C2, C3, C4 molecules

  • A. V. Nemukhin
  • N. F. Stepanov
  • A. A. Safonov
Brief Communications
  • 27 Downloads

Keywords

Electronic Transition Transition Energy Electronic Transition Energy Vertical Electronic Transition 

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Literature cited

  1. 1.
    B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, “A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach,” Chem. Phys., 48, No. 1/2, 157–173 (1980).Google Scholar
  2. 2.
    P. E. M. Siegbahn, J. Almlöf, A. Heiberg, and B. O. Roos, “The complete active space SCF (CASSCF) method in a Newton-Raphson formulation with application to the HNO molecule,” J. Chem. Phys. 74, No. 4, 2384–2396 (1981).Google Scholar
  3. 3.
    E. Clementi, “Electronic states in the C4 molecule,” J. Am. Chem. Soc., 83, No. 21, 4501–4505 (1961).Google Scholar
  4. 4.
    R. A. Whiteside, R. Krishnan, D. J. Defrees, et al., “Structures of C4,” Chem. Phys. Lett., 78, No. 3, 538–540 (1981).Google Scholar
  5. 5.
    E. Clementi and A. D. McLean, “SCF-LCAO-MO wave function for the 1Σg+ ground state of C3,” J. Chem. Phys., 36, No. 1, 45–47 (1962).Google Scholar
  6. 6.
    I. Shavitt, “Graph theoretical concepts for the unitary group approach to the many-electron correlation problem,” Int. J. Quant. Chem. Symp., No. 11, 131–148 (1977).Google Scholar
  7. 7.
    I. Shavitt, “Matrix element evaluation in the unitary group approach to the electron correlation problem,” Int. J. Quant. Chem. Symp., No. 12, 5–32 (1978).Google Scholar
  8. 8.
    I. Shavitt, “The utilization of Abelian point group symmetry in the graphical unitary group approach to the calculation of correlated electronic wavefunctions,” Chem. Phys. Lett., 63, No. 3, 421–427 (1979).Google Scholar
  9. 9.
    K. Kirby and B. Liu, “The valence states of C2: a configuration interaction study,” J. Chem. Phys., 70, No. 2, 893–900 (1979).Google Scholar
  10. 10.
    J. Römelt, S. D. Peyerimhoff, and R. J. Buenker, “Ab initio MRD CI calculations for the electron spectrum of the C3 radical,” Chem. Phys. Lett., 58, No. 1, 1–7 (1978).Google Scholar

Copyright information

© Plenum Publishing Corporation 1983

Authors and Affiliations

  • A. V. Nemukhin
    • 1
  • N. F. Stepanov
    • 1
  • A. A. Safonov
    • 1
  1. 1.Moscow State UniversityUSSR

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