Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more
نویسندگان
چکیده
منابع مشابه
Evaluation of net atomic charges and atomic and molecular electrostatic moments through topological analysis of the experimental charge density
The atoms in molecules (AIM) theory may be used to derive atomic charges, atomic volumes and molecular dipole moments from the charge density. The theory is applied to theoretical periodic Hartree-Fock (PHF), density-functional (DFT) and experimental X-ray densities of p-nitroaniline using the program TOPOND and a newly developed program, TOPXD, for topological analysis of densities described b...
متن کاملTopological Atomic Charges, Valencies, and Bond Orderst
Theorems and corollaries are proved and relationships are derived for the atomic and bond moments of energy in molecules and solids or, in terms of graph theory, for the self-retuming walks SRWs that begin in graph vertexes and edges, respectively. Topological atomic charges, valencies, and bond orders are introduced by means of the limit distributions of the SRWs. A hierarchical system of topo...
متن کاملElectron Density Distributions and Atomic Charges *
Accurate electron densities and X-ray form factors of Li, Be, F and their ions have been calculated. Electron correlation, crystal fields and ionic charge transfer change the form factors by up to a few percent, mainly in the range of sin 0 /k < | Ä " 1 . Although electron correlation and crystal fields are small perturbations, their effects on the density and form factor are not additive. Dens...
متن کاملinvestigation of high-spin rotational states in the atomic nucleus.
the ground state rotational bands of some rare earth nuclei show a rather strange behaviour at large values of angular momenta. the nuclear moment of inertia teta increases smoothly with angular momentum i up to i=12. then at about i=14 there is a sudden increase in the moment of inertia. the plot of teta versus the square of the angular velocity w gives a s-shaped curve. we attempt here to rep...
متن کاملAtomic Surface Modeling and AIM Charges
24 European Crystallographic Meeting, ECM24, Marrakech, 2007 Page s163 Acta Cryst. (2007). A63, s163 MS14 P05 Atomic Surface Modeling and AIM Charges Nouzha Bouhmaida, Nour Eddine Ghermani, Paul Louis George, Patrick Laug and Pascal J. Frey. Laboratoire des Sciences des Matériaux, LSM, Université Cadi Ayyad, Faculté des Sciences Semlalia, Boulevard Prince Moulay Abdallah, BP 2390, 40000 Marrake...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: RSC Advances
سال: 2018
ISSN: 2046-2069
DOI: 10.1039/c7ra11829e