Structures of C 4

Linear ( 1), cyclic ( 2) and bicyclic ( 3) alternatives are considered as possible ground-state structures for C 4. At the highest levels of theory, MP4SDQ/6-31 ∗//HF/6-31 ∗, 3, with two π electrons is found to be most stable.

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Bibliographic Details
Published inChemical physics letters Vol. 78; no. 3; pp. 538 - 540
Main Authors Whiteside, Robert A., Krishnan, Raghavachari, Defrees, Douglas J., Pople, John A., Von R.^Schleyer, Paul
Format Journal Article
LanguageEnglish
Published Elsevier B.V 1981
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Summary:Linear ( 1), cyclic ( 2) and bicyclic ( 3) alternatives are considered as possible ground-state structures for C 4. At the highest levels of theory, MP4SDQ/6-31 ∗//HF/6-31 ∗, 3, with two π electrons is found to be most stable.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(81)85253-0