Vibrational Frequencies and Structural Properties of Transition Metals via Total-Energy Calculations
نویسندگان
چکیده
منابع مشابه
DFT and HF Studies: Geometry, Hydrogen Bonding, Vibrational Frequencies and Electronic Properties of Enaminones and Their Complexes with Transition Metals
Enaminones are those structures made up three various functional groups including carbonyl, alkeneand amine groups which arelocated along with each other in a conjugate fashion. These compoundsare of much attention due to special characteristics and numerous applications. In the paper, sixvarious enaminone structures were theoretically optimized and after concluding, were compared withequivalen...
متن کاملdft and hf studies: geometry, hydrogen bonding, vibrational frequencies and electronic properties of enaminones and their complexes with transition metals
enaminones are those structures made up three various functional groups including carbonyl, alkeneand amine groups which arelocated along with each other in a conjugate fashion. these compoundsare of much attention due to special characteristics and numerous applications. in the paper, sixvarious enaminone structures were theoretically optimized and after concluding, were compared withequivalen...
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It seems that the general applicability of the quantum theory of atoms in molecules (QTAIM) oncharacterizing the bonded interactions is still questionable even afier 30 years since its formulation. Fordemonstrating the generality of bonding schemes in QTA IM, ea( isomers were chosen as the modelsystems and the results from molecular charge density analysis and vibrational normal modes werecompa...
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for the lattice constants i.e. 11 C , 12 C , 44 C , 44 12 C C − , 44 12 C C and bulk modulus B obtained using the Hartree (H) local field correction function has higher values in comparison with the results obtained for the same properties using Ichimaru-Utsumi (IU) local field correction function. The results for the Shear modulus ( C ′ ), deviation from Cauchy’s relation, Poisson’s ratio σ , ...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 1982
ISSN: 0031-9007
DOI: 10.1103/physrevlett.49.673