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)

Huidong Li; Hao Feng; Weiguo Sun; Yaoming Xie; Henry F Schaefer

doi:10.1021/ic3025099

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)

Inorg Chem. 2013 Jun 17;52(12):6849-59. doi: 10.1021/ic3025099. Epub 2013 Jun 3.

Authors

Huidong Li¹, Hao Feng, Weiguo Sun, Yaoming Xie, Henry F Schaefer

Affiliation

¹ School of Physics and Chemistry, Research Center for Advanced Computation, Xihua University, Chengdu, China 610039.

PMID: 23731286
DOI: 10.1021/ic3025099

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).