significance of the choice of the basis in molecular calculations, the nature and definition of an atomic-orbital basis for use in limited calculations is discussed, in view of the possibility of replacing, say, ordinary 2 s and 2 p Slater orbitals by appropriate hybridized-promoted atomic ...
significance of the choice of the basis in molecular calculations, the nature and definition of an atomic-orbital basis for use in limited calculations is discussed, in view of the possibility of replacing, say, ordinary 2 s and 2 p Slater orbitals by appropriate hybridized-promoted atomic ...
Define atomic weight. atomic weight synonyms, atomic weight pronunciation, atomic weight translation, English dictionary definition of atomic weight. n. The average mass of an atom of an element, usually expressed relative to the mass of carbon 12, which
Four different types of population analysis have been examined including the dependence of the results on the basis used. It is shown that the pseudo-atomic-orbital basis is capable to produce reasonable values of atomic charges both for ionic and covalent compounds, and for a mixed type of ...
The topology of insulators is usually revealed through the presence of gapless boundary modes: this is the so-called bulk-boundary correspondence. However, the many-body wavefunction of a crystalline insulator is endowed with additional topological prope
2lt;/subgt;(0,1)lt;subgt;nlt;/subgt;lt;supgt;+1lt;/supgt;P°, and lt;subgt;2lt;/subgt;(0,1)lt;subgt;nlt;/subgt;lt;supgt;-3lt;/supgt;P° intershell Rydberg series of the helium-like ions are investigated in the framework of the modified Atomic Orbital Theory (MAOT)....
Magnetic susceptibility measurements are often the first characterization tool that researchers turn to when beginning to assess the magnetic nature of a newly discovered material. Breakthroughs in instrumentation have made the collection of high quality
An implementation of the gauge independent atomic orbital (GIAO) method for the ab initio self-consistent-field (SCF) calculation of nuclear magnetic resonance (NMR) chemical shifts is described. Using modern techniques borrowed from analytical derivative methods, we were able to improve the efficiency...
It is demonstrated that the 3-vector [Math Processing Error]SS currently associated to the spin in an inertial frame does not contract, but rather dilates, in the direction of the velocity. The correct vector [Math Processing Error]TT is individuated. The equation of motion for the two vect...
We have estimated the energy band Profile using the two schemes GGA and mBJ, in which mBJ gives the correct estimated energy band profile. The electronic band structure is crucial for identifying the nature of a material based on its electronic properties. It is used to define a system's ...