title: Indirect Spin-Spin Coupling Constants in the Hydrogen Isotopologues.
abstract: The results of experimental and theoretical studies of indirect spin-spin coupling constants for hydrogen deuteride (HD), hydrogen tritide (HT), and deuterium tritide (DT) are described. The reduced coupling constants obtained from the gas-phase NMR (nuclear magnetic resonance) experiment conducted at 300 K are 2.338(1), 2.334(3), and 2.316(1) × 10(20) T(2) J(-1), while the ab initio values computed at the full configuration interaction level of theory equal 2.349(3), 2.343(3), and 2.322(3) × 10(20) T(2) J(-1) for HD, HT, and DT, respectively. The agreement of the experimental and theoretical results is improved when proper treatment of the influence of nuclear relaxation on the NMR spectrum is applied. However, there is a minor discrepancy between experiment and theory, exceeding the estimated error bars; potential sources of this discrepancy are discussed.
authors.affiliation: Faculty of Chemistry, University of Warsaw , Pasteura 1, 02-093 Warsaw, Poland.
authors.forename: Piotr
authors.initials: P
authors.lastname: Garbacz
authors.affiliation: Faculty of Chemistry, Biological and Chemical Research Centre, University of Warsaw , Żwirki i Wigury 101, 02-089 Warsaw, Poland.
authors.forename: Maciej
authors.initials: M
authors.lastname: Chotkowski
authors.affiliation: Faculty of Chemistry, Biological and Chemical Research Centre, University of Warsaw , Żwirki i Wigury 101, 02-089 Warsaw, Poland.
authors.forename: Zbigniew
authors.initials: Z
authors.lastname: Rogulski
authors.affiliation: Institute of Organic Chemistry, Polish Academy of Sciences , Kasprzaka 44/52, 01-224 Warsaw, Poland.
authors.forename: Michał
authors.initials: M
authors.lastname: Jaszuński