The CNDO-type Molecular Orbital Calculations of MnO4−, CrO42−, PdX42−, and PdX62−
نویسندگان
چکیده
منابع مشابه
the investigation of the relationship between type a and type b personalities and quality of translation
چکیده ندارد.
Molecular Orbital Calculations of Cu-Halides
An ab initio HF MO theory is applied to CuX, CuX2 (X = F and Cl) and (CuCl)3. Although the detailed sequence of energy levels depends upon the basis set used, high-lying orbital energy levels have largely halogen p-like character, whereas low-lying orbital energy levels have largely Cu 3 d-like character. This is in agreement with the chemical intuition of a highly ionic character of these comp...
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Ramachandran calculations have been used to gain insight into steric hindrance in bile pigments related to biliprotein chromophores. The high optical activity of denatured phycocyanin, as compared to phycoerythrin, has been related to the asymmetric substitution at ring A, which shifts the equilibrium towards the P-helical form of the chromophore. Geometric effects on the electronic structures ...
متن کاملComparison of DFT methods for molecular orbital eigenvalue calculations.
We report how closely the Kohn-Sham highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) eigenvalues of 11 density functional theory (DFT) functionals, respectively, correspond to the negative ionization potentials (-IPs) and electron affinities (EAs) of a test set of molecules. We also report how accurately the HOMO-LUMO gaps of these methods predict the low...
متن کاملConformations of Pyrrolidinium Ion Studied by Molecular Orbital Calculations
Ab initio HF/6-3 lG(d. p) and density functional theory B3LYP/6-31G (d, p) calculations were carried out to investigate the conformations of pyrrolidinium ion. Two conformations, corresponding to twisted (C2) and envelope (Cs) forms were optimized. Vibrational analysis showed that the twisted form is at a local minimum point and the envelope form at a saddle point. The energy difference between...
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ژورنال
عنوان ژورنال: Bulletin of the Chemical Society of Japan
سال: 1973
ISSN: 0009-2673,1348-0634
DOI: 10.1246/bcsj.46.2227