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 ...
However, computing resource limitations will place a practical limit to, approximately, n7 and l4. The precision of results close to the ionisation threshold of larger atoms (<1eV for Z>48) is limited to ≈5%. Typical running time: 5 to 40 minutes for initial calculation for an atomic ...
作者: L Vitos 摘要: 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-...
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 forces...
of a target molecule is certainly more complex to describe from the dynamical point of view of the interaction. To our knowledge, except for our recent study on the anomalous oxidation of benzene in collisions with superoxide anions [16], no experimental or theoretical data for O2−collision ...
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)...
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 ...
Introduction Graphene is a carbon allotrope composed of a single layer of carbon with partially filled sp2-orbitals above and below the plane of the sheet. This nanomaterial has attracted the attention of scientific community due to its amazing features, such as large surface area (2630 m2/g ...
International Journal of Molecular Sciences Article Total Electron Detachment and Induced Cationic Fragmentation Cross Sections for Superoxide Anion (O2−) Collisions with Benzene (C6H6) Molecules Carlos Guerra 1, Sarvesh Kumar 2 , Fernando Aguilar-Galindo 3 , Sergio Díaz-Tendero 4,5,6,* , Ana ...