The energy separation between the classical and nonclassical isomers of protonated acetylene: An extensive study in one‐ and n‐particle space
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
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.
IdentifiersURN: urn:nbn:se:uu:diva-143950DOI: 10.1063/1.460134ISI: A1991FQ58400044OAI: oai:DiVA.org:uu-143950DiVA: diva2:394308