Cmiljanovic, "Dependence of the -electron energy on a large number of non-bonding molecular orbitals,"J. Serb. Chem. Soc., vol. 69, no. 10, pp. 777-782, 2004.Gutman, I, Stevanović, D, Radenković, S, Milosavljević, S, Cmiljanović, N (2004) Dependence of total π-...
in C−H stretches (∼2851 and 2926 cm−1) indicating the better electron-donating ability of these ligands as compared to HOPG or benzene ligands; this is in agreement with our analysis of the electronic structure of these ligands in terms of the frontier molecular orbitals and energies ...
I present a total-energy method based on the exact muffin-tin orbitals (EMTO) theory and the full charge density (FCD) technique. The FCD-EMTO method combines the accuracy of the full-potential method and the efficiency of the muffin-tin potential method. The one-electron Kohn-Sham equations...
I. Gutman, "Total 𝜋-electron energy of conjugated molecules with non-bonding molecular orbitals," Zeitschrift fur Natur- forschung--Section A: Journal of Physical Sciences, vol. 71, no. 2, pp. 161-164, 2016.I. Gutman, Total - Electron Energy of Conjugated Molecules with Non-...
As an alternative to the density functional approach to estimating total molecular correlation energies, the equation E corr =0.06593 ∑ R , where R i =〈 r 2 〉 and i runs over the localized molecular orbitals was fitted to 25 STO -3 G data points with a root-mean-square error of ...
The scattered electron is modelled by a plane wave, and the ejected electron is modelled by a hydrogenic Coulomb wave, which is made orthogonal to all occupied atomic orbitals, and the atomic orbitals are approximated by Hartree–Fock Slater functions. Method of solution: An analytic form of ...
The essential features of a full potential electronic structure method using Linear Muffin-Tin Orbitals (LMTOs) are presented. The electron density and potential in the this method are represented with no inherent geometrical approximation. This method allows the calculation of total energies and ...
Figure 2.Intensity and energy of the transmitted anion beam with: , no benzene gas (0 mTorr) in the gas cell; , 1.2 mTorr of benzene in the gas cell. 2.2. Induced Fragmentation of Benzene by O2−Impact The relative fragmentation yields of benzene cations formed after O2−collisions in...
Such a way of constructing a MO is based on the assumption that an atom represented by a definite set of orbitals remains distinctive in the molecule. Table 1. Definition and Calculation of Total (whole-molecule) and Local (Atom) Linear Indices of the Molecular Pseudograph's Atom Adjacency ...
This method should be advantageous over FRAP (ferric reducing antioxidant power) since the redox chemistry of copper(II) -as opposed to that of chemically inert high-spin ferric ion having half-filled d-orbitals in its electronic configuration- should involve faster kinetics. The bis(neocuproine)...