
A. Kuzmin and R.A. Evarestov, J. Phys.: Condens. Matter 21 (2009)
... the GULP code [20, 21], which incorporates the interatomic potentials optimization procedure. Note that the thus obtained interatomic potentials should allow accurate reproduction of the structural parameters (normally to better than ±0.01– 0.02 Å) to make further comparison of calculated and exper ...
... the GULP code [20, 21], which incorporates the interatomic potentials optimization procedure. Note that the thus obtained interatomic potentials should allow accurate reproduction of the structural parameters (normally to better than ±0.01– 0.02 Å) to make further comparison of calculated and exper ...
Li K-edge XANES and Li(1s) XPS Spectra of Lithium Compounds
... Lithium reacts slowly with water to form a colorless solution of lithium hydroxide and molecular hydrogen and vigorously with all halogens to form halides. In four lithium halides, lithium fluoride is insoluble in aqueous solution like ones of magnesium and calcium. So some properties of lithium res ...
... Lithium reacts slowly with water to form a colorless solution of lithium hydroxide and molecular hydrogen and vigorously with all halogens to form halides. In four lithium halides, lithium fluoride is insoluble in aqueous solution like ones of magnesium and calcium. So some properties of lithium res ...
Valence Electron Ionization Dynamics of Chromium by a
... It appears to be a formidable task to determine the ionization dynamics of Cr fully, as the electronic structure of the transition metal and interferences among many different partial waves are highly complicated due to the strong spin−orbit coupling. Electronic configurational mixing is one of the ob ...
... It appears to be a formidable task to determine the ionization dynamics of Cr fully, as the electronic structure of the transition metal and interferences among many different partial waves are highly complicated due to the strong spin−orbit coupling. Electronic configurational mixing is one of the ob ...
Nuclear Spins in Quantum Dots
... the surrounding nuclei. As it turned out this field was, and still is, a very active field of research. I feel privileged to have been able to do my research in Delft since it has allowed me to meet and interact with many great scientists, in Delft and elsewhere. It is a difficult task to adequately ...
... the surrounding nuclei. As it turned out this field was, and still is, a very active field of research. I feel privileged to have been able to do my research in Delft since it has allowed me to meet and interact with many great scientists, in Delft and elsewhere. It is a difficult task to adequately ...
Phonon-Induced Spin Relaxation of Conduction Electrons in
... can call them up and down) but because of the spin mixing, even a spin-independent interaction with phonons or impurities (which are assumed to be nonmagnetic) leads to a transition from, say, up to down, degrading any unbalanced spin population. (Note that the spin-orbit interaction by itself does ...
... can call them up and down) but because of the spin mixing, even a spin-independent interaction with phonons or impurities (which are assumed to be nonmagnetic) leads to a transition from, say, up to down, degrading any unbalanced spin population. (Note that the spin-orbit interaction by itself does ...
Photo-induced metal–ligand bond weakening, potential
... subscript is dropped. The actual order in any particular complex must either be determined experimentally (for example by using single crystal-polarized spectra) or by fitting a spectrum calculated from theory to that observed. Both methods have been applied to chromium(III) complexes, and the actua ...
... subscript is dropped. The actual order in any particular complex must either be determined experimentally (for example by using single crystal-polarized spectra) or by fitting a spectrum calculated from theory to that observed. Both methods have been applied to chromium(III) complexes, and the actua ...
Hyperradiance-a new paradigm in 60 years of superradiance
... symmetric Dicke states. The startling gist is that even though atoms in these states have no dipole moment, they radiate with an intensity which is enhanced by a factor of N compared to N independent atoms. The preparation of such states has been a challenge since. The first experiments on superradi ...
... symmetric Dicke states. The startling gist is that even though atoms in these states have no dipole moment, they radiate with an intensity which is enhanced by a factor of N compared to N independent atoms. The preparation of such states has been a challenge since. The first experiments on superradi ...
Multiphoton localization and propagating quantum gap solitons in a
... microstructures. In the context of photonic band gap (PBG) materials [2,3], nonclassical forms of localization such as photon-atom bound states have been predicted [4] when the resonant transition frequency of an impurity atom lies within a gap. This bound state is an eigenstate of the quantum elect ...
... microstructures. In the context of photonic band gap (PBG) materials [2,3], nonclassical forms of localization such as photon-atom bound states have been predicted [4] when the resonant transition frequency of an impurity atom lies within a gap. This bound state is an eigenstate of the quantum elect ...
Chemical Properties of Alkenes and Alkynes from - (BORA)
... and the present work includes enthalpies of protonation as a reactivity parameter. The results from this study can be found in paper IV. As the size or chain length of the alkene or alkyne increases, the number of possible stable geometries the hydrocarbon may possess through rotation about internal ...
... and the present work includes enthalpies of protonation as a reactivity parameter. The results from this study can be found in paper IV. As the size or chain length of the alkene or alkyne increases, the number of possible stable geometries the hydrocarbon may possess through rotation about internal ...
Charge Transport in Semiconductors Contents
... perturbations of the crystal potential is not drastic, one can re-cast the Schrödinger equation in a form that is very useful for discussing transport and device applications. One runs into a fundamental problem in dealing with a particle location in real space and its momentum at the same time. To ...
... perturbations of the crystal potential is not drastic, one can re-cast the Schrödinger equation in a form that is very useful for discussing transport and device applications. One runs into a fundamental problem in dealing with a particle location in real space and its momentum at the same time. To ...
Chemistry Curriculum Map - Belle Vernon Area School District
... Standard: 3.1.C.A2 – Describe how changes in energy affect the rate of chemical reactions. Standard: 3.2.C.A1 – Explain the relationship of an elements position on the periodic table to its atomic number, ionization energy, electro-negativity, atomic size, and classification of elements. Anchor: CHE ...
... Standard: 3.1.C.A2 – Describe how changes in energy affect the rate of chemical reactions. Standard: 3.2.C.A1 – Explain the relationship of an elements position on the periodic table to its atomic number, ionization energy, electro-negativity, atomic size, and classification of elements. Anchor: CHE ...
Tensor Product Methods and Entanglement
... For the approximation of the wave function of the electronic structure of an atomic or molecular system, any method chosen will have to compromise between the demanded accuracy on the one hand and the high computational complexity of the task on the other. While density functional theory (DFT)[1] an ...
... For the approximation of the wave function of the electronic structure of an atomic or molecular system, any method chosen will have to compromise between the demanded accuracy on the one hand and the high computational complexity of the task on the other. While density functional theory (DFT)[1] an ...
Cavity cooling of a single atom
... • Conventional laser cooling schemes rely on repeated cycles of optical pumping and spontaneous emission • Spontaneous emission provides dissipation, removing entropy • In the scheme presented here dissipation is provided by photons leaving the cavity. This is cooling without excitation • This allow ...
... • Conventional laser cooling schemes rely on repeated cycles of optical pumping and spontaneous emission • Spontaneous emission provides dissipation, removing entropy • In the scheme presented here dissipation is provided by photons leaving the cavity. This is cooling without excitation • This allow ...
Lecture notes - Valeev Group
... the nuclei efficiently, hence these have been used in a majority of quantum chemical studies of molecules. (Homework problem – find a study that didn’t utilize atom-centered functions...) The choice of a particular functional form for the expansion is more difficult. If one had to solve the Schrödi ...
... the nuclei efficiently, hence these have been used in a majority of quantum chemical studies of molecules. (Homework problem – find a study that didn’t utilize atom-centered functions...) The choice of a particular functional form for the expansion is more difficult. If one had to solve the Schrödi ...
Atomic orbital
An atomic orbital is a mathematical function that describes the wave-like behavior of either one electron or a pair of electrons in an atom. This function can be used to calculate the probability of finding any electron of an atom in any specific region around the atom's nucleus. The term may also refer to the physical region or space where the electron can be calculated to be present, as defined by the particular mathematical form of the orbital.Each orbital in an atom is characterized by a unique set of values of the three quantum numbers n, ℓ, and m, which respectively correspond to the electron's energy, angular momentum, and an angular momentum vector component (the magnetic quantum number). Any orbital can be occupied by a maximum of two electrons, each with its own spin quantum number. The simple names s orbital, p orbital, d orbital and f orbital refer to orbitals with angular momentum quantum number ℓ = 0, 1, 2 and 3 respectively. These names, together with the value of n, are used to describe the electron configurations of atoms. They are derived from the description by early spectroscopists of certain series of alkali metal spectroscopic lines as sharp, principal, diffuse, and fundamental. Orbitals for ℓ > 3 continue alphabetically, omitting j (g, h, i, k, …).Atomic orbitals are the basic building blocks of the atomic orbital model (alternatively known as the electron cloud or wave mechanics model), a modern framework for visualizing the submicroscopic behavior of electrons in matter. In this model the electron cloud of a multi-electron atom may be seen as being built up (in approximation) in an electron configuration that is a product of simpler hydrogen-like atomic orbitals. The repeating periodicity of the blocks of 2, 6, 10, and 14 elements within sections of the periodic table arises naturally from the total number of electrons that occupy a complete set of s, p, d and f atomic orbitals, respectively.