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Theoretical Chemistry Accounts

, Volume 105, Issue 1, pp 15–30 | Cite as

Theoretical studies of isomers of C3H2 using a multiconfigurational approach

  • Mercedes Rubio
  • Jonna Stålring
  • Anders Bernhardsson
  • Roland Lindh
  • Björn O. Roos
Regular article

Abstract.

 The C3H2 isomers are important molecules in interstellar space. An understanding of their electronic structure can contribute significantly to the interpretation of interstellar spectra. In a theoretical study of the C3H2 isomers a multiconfigurational treatment is of interest because many of the isomers are carbenes or diradicals. We present such an investigation of all possible C3H2 isomers. The most important features of their electronic and vibrational spectra are calculated. Earlier theoretical studies are reviewed and it is shown that the present study yields the same order of stability for the singlet and triplet states as most previous studies.

Key words: C3H2– Isomerization – Complete-active-space self-consistent field – Multiconfigurational second-order perturburbation – Structures 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2000

Authors and Affiliations

  • Mercedes Rubio
    • 1
  • Jonna Stålring
    • 2
  • Anders Bernhardsson
    • 2
  • Roland Lindh
    • 2
  • Björn O. Roos
    • 2
  1. 1. Departamento de Química Física, Universitat de València, Dr. Moliner 50, Burjassot, 46100 Valencia, SpainES
  2. 2. Department of Theoretical Chemistry, Chemical Center, University of Lund, P.O. Box 124, 221 00 Lund, SwedenSE

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