The absorption and emission spectrum of silicon monoiodide

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)

“…Our theoretical harmonic vibrational frequencies evaluated at the CCSD(T)/cc-pV5Z level for the E-X species are reported in Table . Most of these are close to the available experimental values. ,− ,,− For example, the experimental vibrational frequencies for SiF were reported to be 857.6 cm –1 for the ground X 2 Π state and 863 cm –1 for the a 4 Σ – state, and these results are nearly equal to our theoretical values of 858 cm –1 and 864 cm –1 , respectively. However, for the EH (E = Si–Pb) molecules, the predicted harmonic vibrational frequencies are larger than the available experimental values.…”

“…Table reports the bond distances for both doublet and quartet structures. The experimental and some previous theoretical bond distances for the ground state E-X compounds are also listed in Table for comparison, and we can see the reasonable agreement with our theoretical values, − and the previous theoretical results. , For example, both the CCSD(T)/cc-pwCV5Z method and the CBS limit predict the Si–H distance in the 2 Π state to be 1.522 Å, which is close to the experimental value of 1.520 Å for the ground state . For PbH, our theoretical bond distance is 1.840 Å at the CCSD(T)/cc-pwCV5Z(-PP) level, or 1.841 Å at the CBS limit level.…”

“…Our theoretical dissociation energies are compared with the available experimental results in Table . ,,,,,− The experimental dissociation energy for ground state SiH was reported as 3.06 ± 0.06 eV, while our CCSD(T)/CBS result is very close, 3.20 eV. For the halosilylynes (SiF, SiCl, SiBr), the present theoretical results are also comparable to experiment.…”

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