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A systematic comparison of second-order polarization propagator approximation and equation-of-motion coupled cluster singles and doubles C - C, C - N, N - N, C - H, and N - H spin - spin coupling constants

AuthorsDel Bene, Janet E.; Alkorta, Ibon ; Elguero, José
Issue Date2009
PublisherAmerican Chemical Society
CitationThe journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 113: 12411- 12420 (2009)
AbstractAb initio one-, two-, and three-bond C - C, C - N, and N - N spin - spin coupling constants, and one-bond C - H and N - H coupling constants have been computed using two different theoretical methods, SOPPA/ (qzp,qz2p) and EOM-CCSD/(qzp,qz2p). Both EOM-CCSD (equation-of-motion coupled cluster singles and doubles) and SOPPA (second-order polarization propagator approximation) coupling constants correlate linearly with experimental data. In the great majority of cases, the computed EOM-CCSD C - C, C - N, N - N, and N - H coupling constants are in better agreement with experimental data than SOPPA values, although both levels of theory provide reasonable estimates of these couplings. EOM-CCSD consistently underestimates one-bond C - H coupling constants by about 10 Hz, and SOPPA values of 1J(C - H) are in better agreement with experimental data. The performance of SOPPA supports its use in future studies of coupling constants involving C, N, and H in larger chemical and biological systems. © 2009 American Chemical Society.
Publisher version (URL)http://dx.doi.org/10.1021/jp902089g
Identifiersdoi: 10.1021/jp902089g
issn: 1089-5639
Appears in Collections:(IQM) Artículos
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