Theoretical studies on vibrational spectra of some halides of Group IIB elements

Chemically Accurate Thermochemistry of Cadmium: An ab Initio Study of Cd + XY (X = H, O, Cl, Br; Y = Cl, Br)

“…Due to the high level of the current calculations, our predicted bond 26 and their resulting bond length of 1.924 Å was also slightly longer but in qualitative agreement with our predicted value of 1.903 Å. More recently, Zhao et al 32 have carried out DFT calculations on CdCl 2 and CdBr 2 , and these were of similar quality to the other earlier work.…”

“…Consistent with the DFT bond lengths that were much too long compared to the present results, the DFT harmonic frequencies are generally significantly smaller than the CCSD(T)/CBS+CV+SO results. DFT harmonic frequencies have also been calculated for CdCl 2 , , CdBr 2 , , CdBrCl, and CdHCl, and these are also significantly smaller than the currently calculated values, as well as the experimental matrix isolation results. The previous MR-SOCI 83 calculations on CdH resulted in a harmonic frequency of 1524 cm -1 , while four-component CCSD 84 yielded a value of 1370 cm -1 .…”

“…The first such calculations were carried out by Stromberg et al who reported small configuration interaction calculations on CdCl 2 using effective core potentials and double-ζ basis sets. Since those first calculations, a number of studies have been carried out on CdCl, CdBr, CdCl 2 , and CdBr 2 using semiempirical, DFT, , and MP2 33 methods with triple-ζ or smaller basis sets. CdHCl has been previously studied with B3LYP and triple-ζ quality basis sets …”

“…28 A number of the molecules in this study have been previously studied theoretically using relatively modest levels of electron correlation and basis sets. The first such calculations were carried out by Stromberg et al 29 who reported small configuration interaction calculations on CdCl a number of studies have been carried out on CdCl, CdBr, CdCl 2 , and CdBr 2 using semiempirical, 30 DFT, 31,32 and MP2 33 methods with triple-ζ or smaller basis sets. CdHCl has been previously studied with B3LYP and triple-ζ quality basis sets.…”

How Inert, Perturbing, or Interacting Are Cryogenic Matrices? A Combined Spectroscopic (Infrared, Electronic, and X-ray Absorption) and DFT Investigation of Matrix-Isolated Iron, Cobalt, Nickel, and Zinc Dibromides

“…Wang and Schwarz have carried out DFT calculations for the difluorides and dichlorides of the 3d transition elements. Although there have been many subsequent papers on chlorides and fluorides, there has not been a systematic study of all of the dibromides and diiodides, although individual reports detailing calculations on the dibromides and diiodides of manganese, iron, , cobalt, nickel, and zinc , have been published, as well as a comparison of different DFT methods for calculating heats of formation and ionization potentials of third-row transition elements . Therefore, we have carried out a comprehensive and consistent set of calculations on the ground and lowest-lying excited states for all of the 3d transition metal dibromides and diiodides as well as those of Ca.…”