Rotational strengths of sharp-line electronic transitions of tris(ethylenediamine)chromium(III)

1988 ◽  
Vol 27 (20) ◽  
pp. 3476-3484 ◽  
Author(s):  
Patrick E. Hoggard
Keyword(s):  
Electronic Transitions ◽  
Sharp Line ◽  
Rotational Strengths

Spectrum synthesis of sharp-line B, A and F stars

2005 ◽  
Vol 17 ◽  
pp. 345-348 ◽  
Author(s):  
J. Silaj ◽  
A. Townshend ◽  
F. Kupka ◽  
J. Landstreet ◽  
A. Sigut
Keyword(s):  
Sharp Line ◽  
Spectrum Synthesis ◽  
F Stars

3d-4s and 3d-4p electronic transitions in M2+ : NaF AND M2+ : KMgF3 (Μ = V, Cr, and Mn). Results of a cluster-model calculation

1987 ◽  
Vol 84 ◽  
pp. 855-861 ◽  
Author(s):  
M. Flórez ◽  
M. Bermejo ◽  
V. Luaña ◽  
E. Francisco ◽  
J.M. Recio ◽  
...  
Keyword(s):  
Model Calculation ◽  
Cluster Model ◽  
Electronic Transitions

The Character of Low-Lying Excited States of Mixed-Ligand Metal Carbonyls. TD-DFT and CASSCF/CASPT2 Study of [W(CO)4L] (L = ethylenediamine, N,N'-dialkyl-1,4-diazabutadiene) and [W(CO)5L] (L = pyridine, 4-cyanopyridine)

2003 ◽  
Vol 68 (1) ◽  
pp. 89-104 ◽  
Author(s):  
Stanislav Záliš ◽  
Antonín Vlček ◽  
Chantal Daniel
Keyword(s):  
Excited States ◽  
Substitution Effect ◽  
Electronic Transitions ◽  
Ligand Field ◽  
Metal Carbonyls ◽  
Electron Density Redistribution ◽  
Time Resolved ◽  
Model Complex ◽  
Td Dft ◽  
Time Resolved Infrared Spectroscopy

This contribution presents the results of the TD-DFT and CASSCF/CASPT2 calculations on [W(CO)4(MeDAB)] (MeDAB = N,N'-dimethyl-1,4-diazabutadiene), [W(CO)4(en)] (en = ethylenediamine), [W(CO)5(py)] (py = pyridine) and [W(CO)5(CNpy)] (CNpy = 4-cyanopyridine) complexes. Contrary to the textbook interpretation, calculations on the model complex [W(CO)4(MeDAB)] and [W(CO)5(CNpy)] show that the lowest W→MeDAB and W→CNpy MLCT excited states are immediately followed in energy by several W→CO MLCT states, instead of ligand-field (LF) states. The lowest-lying excited states of [W(CO)4(en)] system were characterized as W(COeq)2→COax CT excitations, which involve a remarkable electron density redistribution between axial and equatorial CO ligands. [W(CO)5(py)] possesses closely-lying W→CO and W→py MLCT excited states. The calculated energies of these states are sensitive to the computational methodology used and can be easily influenced by a substitution effect. The calculated shifts of [W(CO)4(en)] stretching CO frequencies due to excitation are in agreement with picosecond time-resolved infrared spectroscopy experiments and confirm the occurrence of low-lying M→CO MLCT transitions. No LF electronic transitions were found for either of the complexes studied in the region up to 4 eV.

Sign in / Sign up

Export Citation Format

Share Document