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Theoretical studies of isomers of C3H2 using a multiconfigurational approach
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
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2000 (English)In: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 105, no 1, 15-30 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2000. Vol. 105, no 1, 15-30 p.
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-143918DOI: 10.1007/s002140000179ISI: 000165781800003OAI: oai:DiVA.org:uu-143918DiVA: diva2:394385
Available from: 2011-02-02 Created: 2011-01-25 Last updated: 2015-01-08Bibliographically approved

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Lindh, Roland
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