scholarly journals Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio CI and DFT calculations

2002 ◽  
Vol 116 (10) ◽  
pp. 3985-4000 ◽  
Author(s):  
Carmen J. Calzado ◽  
Jesús Cabrero ◽  
Jean Paul Malrieu ◽  
Rosa Caballol
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Magnetic Coupling ◽  
Binuclear Complexes ◽  
Effective Hamiltonians

FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 4-N,N′-dimethylamino pyridine

2008 ◽  
Vol 71 (3) ◽  
pp. 898-906 ◽  
Author(s):  
N. Sundaraganesan ◽  
S. Kalaichelvan ◽  
C. Meganathan ◽  
B. Dominic Joshua ◽  
J. Cornard
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Raman Spectra ◽  
Ft Ir ◽  
Hf And Dft Calculations ◽  
Ab Initio Hf ◽  
Ft Raman

A novel supramolecular compound of cadmium(II): Synthesis, characterization, crystal structure, ab initio HF, DFT calculations and solution study

2009 ◽  
Vol 919 (1-3) ◽  
pp. 381-388 ◽  
Author(s):  
Hossein Aghabozorg ◽  
Faranak Manteghi ◽  
Mohammad Ghadermazi ◽  
Masoud Mirzaei ◽  
Ali R. Salimi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dft Calculations ◽  
Ab Initio ◽  
Supramolecular Compound ◽  
Solution Study ◽  
Ab Initio Hf

The molecular structure of using gas-phase electron diffraction and ab initio and DFT calculations

2007 ◽  
Vol 692 (5) ◽  
pp. 1161-1167 ◽  
Author(s):  
Derek A. Wann ◽  
Sarah L. Hinchley ◽  
Heather E. Robertson ◽  
Matthew D. Francis ◽  
John F. Nixon ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Dft Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Gas Phase Electron Diffraction ◽  
Ab Initio And Dft
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