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The energy separation between the classical and nonclassical isomers of protonated acetylene: An extensive study in one‐ and n‐particle space
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
1991 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 94, no 12, 8008-8014 p.Article in journal (Refereed) Published
Abstract [en]

The energy separation between the classical and nonclassical forms of protonated acetylene has been reinvestigated in light of the recent experimentally deduced lower bound to this value of 6.0 kcal/mol. The objective of the present study is to use state-of-the-art ab initio quantum mechanical methods to establish this energy difference to within chemical accuracy (i.e., about 1 kcal/mol). The one-particle basis sets include up to g-type functions and the electron correlation methods include single and double excitation coupled-cluster (CCSD), the CCSD(T) extension, multireference configuration interaction, and the averaged coupled-pair functional methods. A correction for zero-point vibrational energies has also been included, yielding a best estimate for the energy difference between the classical and nonclassical forms of 3.7 +/- 1.3 kcal/mol.

Place, publisher, year, edition, pages
1991. Vol. 94, no 12, 8008-8014 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-143950DOI: 10.1063/1.460134ISI: A1991FQ58400044OAI: oai:DiVA.org:uu-143950DiVA: diva2:394308
Available from: 2011-02-02 Created: 2011-01-25 Last updated: 2017-12-11Bibliographically approved

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Lindh, Roland

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