Fourier transform infrared emission spectroscopy of new systems of NiS

Spectroscopy of nickel monosulfide in 450–560nm by laser-induced fluorescence and dispersed fluorescence techniques

“…) [13] and several excited states (including X i transition analogous to the transition of NiO observed in the near infrared, and the obtained spectroscopic constants for the ground state were found to agree well with the values reported in the microwave study by Yamamoto et al [13]. Our group, prior to these works [13,15], has reported on a spectroscopic study of NiS by means of laser-induced fluorescence (LIF) technique [14], in which we tentatively assigned six vibronic bands newly observed in the wavelength range 495 -555 nm as the…”

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.…”

Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe

“…Diatomic NiS is also experimentally ,, and computationally ,− known to have a 3 Σ – ground state with electronic configuration 1σ 2 2σ 2 1π 4 1δ 4 3σ 2 2π* 2 . We performed CASSCF calculations only with the nom-CPO active space, while the mod-CPO and ext-CPO ones were only considered at the SP level due to the high corresponding number of the configuration state functions (more than 5.3 × 10 7 and 7.3 × 10 8 CSFs, respectively, as shown in Table ).…”

“…Table gives the experimental D 0 values, the equilibrium internuclear distances ( r e ), the changes Δ E SO of spin–orbit coupling energies upon bond dissociation, and the ZPEs. For FeC, NiC, FeS, and NiS we used experimental − equilibrium bond distances, and we calculated ZPE from experimental vibrational frequencies ω in the harmonic approximation (ZPE = 0.5ω). For FeSe and NiSe we optimized the geometries by M06-L/def2-TZVP (using Gaussian 09 ) and used the corresponding scaled ZPE…”