The ligand field spectrum of the hexafluorochromate (III) anion: An ab initio study including correlation effects

1990 ◽  
Vol 93 (6) ◽  
pp. 4154-4163 ◽  
Author(s):  
K. Pierloot ◽  
L. G. Vanquickenborne
Keyword(s):  
Ab Initio ◽  
Ligand Field ◽  
Correlation Effects ◽  
Ab Initio Study ◽  
Field Spectrum

An Ab Initio Study of the Ligand Field and Charge-Transfer Transitions of Cr(CN)63-and Mo(CN)63-

2003 ◽  
Vol 125 (13) ◽  
pp. 3694-3695 ◽  
Author(s):  
Marc F. A. Hendrickx ◽  
Vladimir S. Mironov ◽  
Liviu F. Chibotaru ◽  
Arnout Ceulemans
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Ligand Field ◽  
Ab Initio Study ◽  
Charge Transfer Transitions

An ab initio study of the H2O-mediated 1,3-hydrogen rearrangement in the isoelectric series: X, Y = CH2, NH, or O

1991 ◽  
Vol 69 (10) ◽  
pp. 1589-1599 ◽  
Author(s):  
Raymond A. Poirier ◽  
Dake Yu ◽  
Peter R. Surjan
Keyword(s):  
Ab Initio ◽  
Solvent Effects ◽  
Basis Set ◽  
Correlation Effects ◽  
Ab Initio Study ◽  
Reaction Field ◽  
Effect Of Solvent ◽  
Isoelectronic Series ◽  
Intramolecular Hydrogen ◽  
Hydrogen Rearrangement

Ab initio calculations are performed to investigate the effect of water on the 1,3-intramolecular hydrogen rearrangement in the [Formula: see text] isoelectronic series, for X, Y = CH2, NH or O, by modeling with a single H2O molecule. The geometries for the complexes are optimized at both the 3-21G and 6-31G** basis set levels. MP2 and some MP4 calculations are performed to take into account the correlation effects, and ZPV corrections are calculated at the MNDO level. The results show that the water molecule has a significant effect on the molecules in which hydrogen bonds can be formed or partially formed. The "solvent effects" are also examined using the self-consistent reaction-field (SCRF) approach. A combination of supermolecule and SCRF approach appears to work well at predicting the effect of solvent on relative stabilities and barriers. Key words: tautomerism, ab initio, 1,3-hydrogen rearrangement, solvent effects.

Systematic ab initio study of the ligand field spectra of hexacyanometalate complexes

1993 ◽  
Vol 97 (47) ◽  
pp. 12220-12228 ◽  
Author(s):  
K. Pierloot ◽  
E. Van Praet ◽  
L. G. Vanquickenborne ◽  
B. O. Roos
Keyword(s):  
Ab Initio ◽  
Ligand Field ◽  
Ab Initio Study ◽  
Ligand Field Spectra
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