ISSN:
1432-2234
Keywords:
Key words: C3H2– Isomerization – Complete-active-space self-consistent field – Multiconfigurational second-order perturburbation – Structures
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140000179
