Application of Huckel Molecular Orbital Theory (HMO) on Hetero-Conjugated Molecule, 3-Aminopropenal

Extended Huckel Theory and Molecular Hartree-fock Scf Theory.

In the past several years a wide variety of molecules has been studied by means of the extended Htickel theory, which explicitly includes all overlaps between atomic orbitals and systematic guesses for the elements of the Hamiltonian matrix.1 These studies, in spite of their very approximate nature, have yielded a wealth of chemical information in terms of eigenvalues and eigenvectors: charge d...

Ab initio molecular orbital theory

application of upfc based on svpwm for power quality improvement

در سالهای اخیر،اختلالات کیفیت توان مهمترین موضوع می باشد که محققان زیادی را برای پیدا کردن راه حلی برای حل آن علاقه مند ساخته است.امروزه کیفیت توان در سیستم قدرت برای مراکز صنعتی،تجاری وکاربردهای بیمارستانی مسئله مهمی می باشد.مشکل ولتاژمثل شرایط افت ولتاژواضافه جریان ناشی از اتصال کوتاه مدار یا وقوع خطا در سیستم بیشتر مورد توجه می باشد. برای مطالعه افت ولتاژ واضافه جریان،محققان زیادی کار کرده ...

Nonempirical Molecular Orbital Theory from Molecular Hartree-fock Theory.

I Frederic, J., and M. Chevremont, Arch. Biol. (Liege), 63, 109 (1952); Tobioka, M., and J. J, Biesele, J. Biophys. Biochem. Cytol., Suppl. 2, 319 (1956). 2 Cleland, K. W., Nature, 170, 497 (1952). 3 Harman, J. W., and M. Feigelson, Exptl. Cell Res., 3, 47, 509 (1952). 4Raaflaub, J., Helv. Physiol. Pharmacol. Acta, 11, 142, 157 (1953). 6 MacFarlane, M. G., and A. G. Spencer, Biochem. J., 54, 56...

Molecular Orbital Theory of Pentacoordinate Phosphorus

The electronic structure of some idealized PH5 geometries of D3h, C4v, and C, symmetries is analyzed. Each geometry is characterized by a low-lying nodeless orbital, three singly noded orbitals close in energy, and a high-lying doubly noded nonbonding orbital. The latter orbital is the only one significantly stabilized by the inclusion of 3d orbitals in the P basis set and also determines the r...