Electronic‐Absorption Spectra of Gaseous NiCl2, NiBr2, and NiI2. Axial Ligand Field Calculations Including Spin—Orbit Coupling

1967 ◽  
Vol 46 (3) ◽  
pp. 1096-1105 ◽  
Author(s):  
C. W. DeKock ◽  
D. M. Gruen
Keyword(s):  
Absorption Spectra ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Axial Ligand ◽  
Orbit Coupling ◽  
Ligand Field ◽  
Spin Orbit Coupling ◽  
Spin Orbit

Absorptions- and Electronic Raman Spectra of Chloro- Bromo-Osmate (IV), [OsClnBr6-nJ 2-, n=0-6

1991 ◽  
Vol 46 (9) ◽  
pp. 803-808 ◽  
Author(s):  
K. Irmer ◽  
W. Preetz
Keyword(s):  
Fine Structure ◽  
Absorption Spectra ◽  
Raman Spectra ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit

Abstract The electronic absorption spectra of the solid tetrabutylammonium salts of [OsClnBr6-n ]2-, n = 0-6, including the stereoisomers for n = 2, 3, 4, are measured at 10 K. The weak intraconfigurational excitations within the t2g4, manifold of Os(lV) are split by spin orbit coupling and lowered symmetry into multiplets, observed in the NIR regions 2600-3100, 4800-5400, 10 500-11 400 and 16 000 17 200 cm-1. The 0-0-transitions are deduced from vibrational fine structure and they are confirmed by electronic Raman bands with the same frequencies

Electronic Absorption and Fluorescence Spectra of Matrix-Isolated CoCl2 Molecules

1970 ◽  
Vol 24 (1) ◽  
pp. 53-59 ◽  
Author(s):  
J. R. Clifton ◽  
D. M. Gruen
Keyword(s):  
Absorption Spectrum ◽  
Liquid Helium ◽  
Electronic Absorption ◽  
Fluorescence Spectra ◽  
Axial Ligand ◽  
Ligand Field ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Absorption And Fluorescence Spectra ◽  
Argon Matrix

The absorption spectrum of CoCl2 molecules isolated in a nitrogen matrix and the fluorescence spectrum of CoCl2 molecules isolated in an argon matrix have been measured at liquid helium temperatures in the range 4000–50 000 cm−1. The absorption and fluorescence spectra in the 4000–25 000 cm−1 region were not mutually observable in the same host. Interpretations of the spectra are given, based on axial ligand field calculations for a 3d7 configuration including spin-orbit coupling interactions.

scholarly journals Theoretical Equations of Zeeman Energy Levels for Distorted Metal Complexes with 3T1 Ground Terms

2019 ◽  
Vol 5 (1) ◽  
pp. 17 ◽  
Author(s):  
Hiroshi Sakiyama
Keyword(s):  
Coupling Parameter ◽  
Energy Levels ◽  
Axial Ligand ◽  
Orbit Coupling ◽  
Ligand Field ◽  
Zero Field ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Zeeman Energy ◽  
Field Splitting

The theoretical equations of Zeeman energy levels, including the zero-field energies and the first- and second-order Zeeman coefficients, have been obtained in closed form for nine states of the 3 T 1 ( g ) ground term, considering the axial ligand-field splitting and the spin-orbit coupling. The equations are expressed as the functions of three independent parameters, Δ , λ , and κ , where Δ is the axial ligand-field splitting parameter, λ is the spin-orbit coupling parameter, and κ is the effective orbital reduction factor, including the admixing. The equations are useful in simulating magnetic properties (magnetic susceptibility and magnetization) of the complexes with 3 T 1 ( g ) ground terms, e.g., octahedral vanadium(III), octahedral low-spin manganese(III), octahedral low-spin chromium(II), and tetrahedral nickel(II) complexes.

Niobocene Dichloride and Niobocene Diiodide: Electronic Absorption Spectra and Electron Spin Resonance

1998 ◽  
Vol 63 (5) ◽  
pp. 628-635 ◽  
Author(s):  
Jana Holubová ◽  
Zdeněk Černošek ◽  
Ivan Pavlík
Keyword(s):  
Absorption Spectra ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Point Group ◽  
Esr Spectra ◽  
Ligand Field ◽  
Orbital Interaction ◽  
Symmetry Point Group ◽  
Spin Orbital ◽  
Halide Ligands

The effect of the halide ligand on the bonding of niobium in niobocene dichloride and niobocene diiodide was investigated. The electronic absorption spectra of the two compounds in the range of d-d transitions were resolved into four bands corresponding to transitions of the d1 electron between five frontier orbitals in a molecule of symmetry point group C2v. The energies of the frontier molecular orbitals were determined relatively to the energy of the orbitals in the spherically symmetric ligand field formed by the appropriate halide ligands. The effect of the halide ligands on the spin-orbital interaction of the HOMO orbital is discussed qualitatively on the basis the ESR spectra.

scholarly journals Excited-states of a rhenium carbonyl diimine complex: solvation models, spin–orbit coupling, and vibrational sampling effects

2017 ◽  
Vol 19 (40) ◽  
pp. 27240-27250 ◽  
Author(s):  
Sebastian Mai ◽  
Hugo Gattuso ◽  
Maria Fumanal ◽  
Aurora Muñoz-Losa ◽  
Antonio Monari ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Excited States ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Implicit Solvation ◽  
Td Dft ◽  
Rhenium Carbonyl ◽  
Solvation Models ◽  
P Absorption

Absorption spectra of [Re(CO)3(imidazole)(phenanthroline)]+ were computed using TD-DFT with QM/MM, frozen-density embedding, and implicit solvation models.

Polarized Crystal Absorption Spectra of Pd(II) and Pt(II) Tetrahalo and Tetrathiocyanato Complexes

1979 ◽  
Vol 34 (2) ◽  
pp. 211-219
Author(s):  
W. Tuszynski ◽  
G. Gliemann
Keyword(s):  
Single Crystal ◽  
Absorption Spectra ◽  
Theoretical Calculations ◽  
Electron Interaction ◽  
Ultraviolet Region ◽  
Ligand Field ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Near Ultraviolet ◽  
Spectral Assignment

Abstract Single crystal absorption spectra of tetrachloro, tetrabromo, and tetrathiocyanato complexes of Pd(II) and Pt(II) have been measured in the visible and near-ultraviolet region at temperatures between 10 K and 295 K. A spectral assignment of the observed d-d transitions based on ligand field theoretical calculations including electron-electron interaction and spin-orbit coupling is proposed which is consistent for all the systems investigated

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