The pure rotational spectra of the open-shell diatomic molecules PbI and SnI

Abstract

Articles you may be interested inPure rotational spectra of the ground electronic states of lead monoiodide and tin monoiodide have been measured using a chirped pulsed Fourier transform microwave spectrometer over the 7-18.5 GHz region for the first time. Each of PbI and SnI has a X 2 Π 1/2 ground electronic state and may have a hyperfine structure that aids the determination of the electron electric dipole moment. For each species, pure rotational transitions of a number of different isotopologues and their excited vibrational states have been assigned and fitted. A multi-isotopologue Dunham-type analysis was carried out on both species producing values for Y 01 , Y 02 , Y 11 , and Y 21 , along with Λ-doubling constants, magnetic hyperfine constants and nuclear quadrupole coupling constants. The Born-Oppenheimer breakdown parameters for Pb have been evaluated and the parameter rationalized in terms of finite nuclear field effects. Analysis of the bond lengths and hyperfine interaction indicates that the bonding in both PbI and SnI is ionic in nature. Equilibrium bond lengths have been evaluated for both species. C 2015 AIP Publishing LLC. [http://dx

On the relationship between spectroscopic constants of diatomic molecules: a machine learning approach

“…To further examine if our ML approach is generalizable, we have selected 26 molecules out of the dataset and unseen by the ML algorithm including CoO, 56 CrC, 57 InBr, 58 IrSi, 59 MgD, 60 MoC, 61 NbC, 61 NiBr, 62 NiC, 63 NiO, 64 NiS, 65 PbI, 66 PdC, 61 RuC, 61 RuF, 67 ScBr, 62 SnI, 66 TiBr, 62 UF, 68 UO, 69 WC, 70 YC, 61 ZnBr, 62 ZrC, 61 ZrCl, 71 ZrF. 71 The MAE of the GP regression model predicting ground state R e of the extra test set is 0.066 Å.…”

Vibrational energies and full analytic potential energy functions of PbI and InI from pure microwave data

“…The values of B v , D v and C Bv,Dv for PbI are taken from Evans et al [5], and those for InI were measured during this work, as described in Section 3.1.…”

“…The microwave spectrum of PbI was recorded recently in our laboratories and presented together with derived geometrical parameters of the molecule in 2014 [4]. In the present work, the extensive results presented in [5] are combined with results obtained by other workers for different wavelength ranges [6][7][8][9][10][11] and used for the potential energy function fitting described in Section 3.2.2. The microwave spectrum of InI has been explored by several previous works [12,13] with the most recent study having been performed in 2006 [14].…”

“…Parameters defining the recommended EMO potential energy and BOB correction functions for the X 2 Π 1/2 state of PbI obtained from a fit to the v = 0 − 5 MW data alone[5] (column 1), from those MW data plus the X2 − X1 band heads of Ziebarth et al[6] (column 2), and from the full data set including UV band heads of Rodriguez et al[11] (column 3). Numbers in parentheses are the 95% confidence limit uncertainties in the last digits shown for each parameter.…”

“…Parameters defining the recommended EMO potential energy functions of the X 1 Σ state of InI obtained from a fit to the v = 0 − 11 MW data alone[5] (column 1), from those MW data plus the medium resolution Vempati and Jones[15,16] A 0 + − X 0 + and B 1 + − X 0 + data for v = 0 − 5 (column 2), and from the full data set including the low resolution A 0 + − A 0 + band heads of Wehrli and Miescher[18] (last column). Numbers in parentheses are the 95% confidence limit uncertainties in the last digits shown for each parameter.…”