title: Diatomic silylynes, germylynes, stannylynes, and plumbylynes: structures, dipole moments, dissociation energies, and quartet-doublet gaps of EH and EX (E = Si, Ge, Sn, Pb; X = F, Cl, Br, I).
abstract: Systematic theoretical studies of the carbyne and halocarbyne analogues E-H and E-X (E = Si, Ge, Sn, Pb; X = F, Cl, Br, I) were carried out with ab initio coupled-cluster methods using very large basis sets. The (2)Π state is the ground electronic state for all these compounds. The quartet-doublet energy separations, equilibrium distances, and dissociation energies for these species are predicted. The quartet-doublet splittings fall in the order EF > ECl > EBr > EI > EH for a given metal E; and PbX > GeX > SnX > SiX for the same halogen atom X. The dipole moments span a large range, from 0.08 debye (GeH) to 3.58 debye (PbCl). The dissociation energies range from 1.84 eV (PbH) to 6.15 eV (SiF).
authors.affiliation: School of Physics and Chemistry, Research Center for Advanced Computation, Xihua University, Chengdu, China 610039.
authors.forename: Huidong
authors.initials: H
authors.lastname: Li
authors.forename: Hao
authors.initials: H
authors.lastname: Feng
authors.forename: Weiguo
authors.initials: W
authors.lastname: Sun
authors.forename: Yaoming
authors.initials: Y
authors.lastname: Xie
authors.forename: Henry F
authors.initials: HF
authors.lastname: Schaefer