Singlet–triplet energy gap for trimethylenemethane, oxyallyl diradical, and related species: single- and multireference computational results View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2011-12

AUTHORS

Toru Saito, Satomichi Nishihara, Shusuke Yamanaka, Yasutaka Kitagawa, Takashi Kawakami, Satoru Yamada, Hiroshi Isobe, Mitsutaka Okumura, Kizashi Yamaguchi

ABSTRACT

We have investigated the through-bond exchange interactions in three non-Kekulé hydrocarbon diradicals on the basis of single- and multireference coupled cluster and related broken-symmetry (BS) methods. The singlet–triplet energy gap (S-T gap) and diradical characters for these species are evaluated. It is found that the spin contamination involved in the BS solutions is non-negligible and the approximate spin-projection method greatly improves the usual BS solutions. As for Mukherjee’s state-specific multireference coupled cluster (MkMRCC) computations, the size-consistent correction with the UHF localized natural orbitals (ULO) is useful to obtain the qualitatively correct 2J values. More... »

PAGES

739-748

References to SciGraph publications

  • 1988-09. Extended Hartree-Fock (EHF) theory of chemical reactions in THEORETICAL CHEMISTRY ACCOUNTS
  • Identifiers

    URI

    http://scigraph.springernature.com/pub.10.1007/s00214-011-0914-z

    DOI

    http://dx.doi.org/10.1007/s00214-011-0914-z

    DIMENSIONS

    https://app.dimensions.ai/details/publication/pub.1007877482


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