Comparison of density functionals for energy and structural
... the DFT pairing energy problem. The result is the B3LYP* functional with 15% HF exchange.5–7 The same approach has been used before to reoptimize the B3LYP functional for other sensitive properties. The result is unfortunately property dependent, being 30% HF exchange for excitation energies25 and 5 ...
... the DFT pairing energy problem. The result is the B3LYP* functional with 15% HF exchange.5–7 The same approach has been used before to reoptimize the B3LYP functional for other sensitive properties. The result is unfortunately property dependent, being 30% HF exchange for excitation energies25 and 5 ...
THE LUMINOSITY FUNCTION OF X
... simple PLE model, now well known to describe X-rayYselected samples as further elaborated below. A luminosity-dependent density evolution (LDDE) model was required due to the slower evolution rate of lower luminosity AGNs compared to that of the bright QSOs. The limited sky coverage at the faintest ...
... simple PLE model, now well known to describe X-rayYselected samples as further elaborated below. A luminosity-dependent density evolution (LDDE) model was required due to the slower evolution rate of lower luminosity AGNs compared to that of the bright QSOs. The limited sky coverage at the faintest ...
Nanoelectrical analysis of single molecules and atomic
... Evaluating the built-in functionality of nanomaterials under practical conditions is central for their proposed integration as active components in next-generation electronics. Low-dimensional materials from single atoms to molecules have been consistently resolved and manipulated under ultrahigh va ...
... Evaluating the built-in functionality of nanomaterials under practical conditions is central for their proposed integration as active components in next-generation electronics. Low-dimensional materials from single atoms to molecules have been consistently resolved and manipulated under ultrahigh va ...
Final Exam - KFUPM Faculty List
... Q19. Arrange the following ions: K+, S2-, Ca2+, Cl-, in order of increasing ionic radius. A) Ca2+ < K+ < Cl- < S2B) K+ < Ca2+ < Cl- < S2C) S2- < Cl- < K+ < Ca2+ D) Cl- < S2- < Ca2+ < K+ E) Ca2+ < K+ < S2- < ClIf the ions are isoelectronic then the cations are smaller and the smaller, the larger the ...
... Q19. Arrange the following ions: K+, S2-, Ca2+, Cl-, in order of increasing ionic radius. A) Ca2+ < K+ < Cl- < S2B) K+ < Ca2+ < Cl- < S2C) S2- < Cl- < K+ < Ca2+ D) Cl- < S2- < Ca2+ < K+ E) Ca2+ < K+ < S2- < ClIf the ions are isoelectronic then the cations are smaller and the smaller, the larger the ...
Cyclam ``capa` POT.4` to ``capa` POT.3` denticity change
... material or relevant biomolecules such as proteins or antibodies. Whereas complex-modified solid materials may lead, for example, to sensors with potential analytical applications, the attachment of such compounds to biomolecules may form NO carrier systems with an additional possibility of targetin ...
... material or relevant biomolecules such as proteins or antibodies. Whereas complex-modified solid materials may lead, for example, to sensors with potential analytical applications, the attachment of such compounds to biomolecules may form NO carrier systems with an additional possibility of targetin ...
Predictive thermodynamics for ionic solids and
... does not preclude formation of useful proportions of product which can be extracted from the reaction system).20 Furthermore, experimentally-derived thermodynamic values themselves can have considerable uncertainties.21–23 The actual mathematics required is minimal yet quantitative interpretation re ...
... does not preclude formation of useful proportions of product which can be extracted from the reaction system).20 Furthermore, experimentally-derived thermodynamic values themselves can have considerable uncertainties.21–23 The actual mathematics required is minimal yet quantitative interpretation re ...
X-ray narrow emission lines from the nuclear region of NGC 1365
... correctly without this information and therefore is not appropriate for use on any spectra produced this way. The individual spectra of NGC 1365 used in this work have low numbers of counts per bin (the average number of source and background counts per bin can be as low as 5), and therefore χ2 is n ...
... correctly without this information and therefore is not appropriate for use on any spectra produced this way. The individual spectra of NGC 1365 used in this work have low numbers of counts per bin (the average number of source and background counts per bin can be as low as 5), and therefore χ2 is n ...
Vibrational signatures of Hydrogen bonding in the protonated
... infrared multiple photon dissociation (IRMPD) spectrum of the bare ion and the IR vibrational predissociation spectrum of the messenger atom tagged species N2H7+·Ar, suggesting that the IRMPD technique does yield reliable vibrational energies in this case, even though the absorption of many IR photo ...
... infrared multiple photon dissociation (IRMPD) spectrum of the bare ion and the IR vibrational predissociation spectrum of the messenger atom tagged species N2H7+·Ar, suggesting that the IRMPD technique does yield reliable vibrational energies in this case, even though the absorption of many IR photo ...
The structure of strontium-doped hydroxyapatite
... Band-structure calculations have been performed on the basis of spin-restricted DFT theory with the Vienna ab initio simulation package VASP, using a periodic supercell model.21–23 The projector-augmented wave potential and a plane-wave basis set were employed, using the generalized gradient approxi ...
... Band-structure calculations have been performed on the basis of spin-restricted DFT theory with the Vienna ab initio simulation package VASP, using a periodic supercell model.21–23 The projector-augmented wave potential and a plane-wave basis set were employed, using the generalized gradient approxi ...
Hybridization of atomic orbitals
... square of the wavefunction. The values of the wavefunction can be either positive or negative, but the probability is always a positive value. Most of us are not used to thinking of electrons as waves, and we still refer to the density as the probability of finding the electron (a particle). The ele ...
... square of the wavefunction. The values of the wavefunction can be either positive or negative, but the probability is always a positive value. Most of us are not used to thinking of electrons as waves, and we still refer to the density as the probability of finding the electron (a particle). The ele ...
Zeolite inclusion chemistry. Clusters, quantum dots, and polymers.
... diameter). These units are then joined to form open pore structures with channels based on rings containing 6 to 20 (in a gallophosphate) metal and oxygen atoms. Not only channels but also cage structures can be formed. There are now more than seventy different structure types known and new ones con ...
... diameter). These units are then joined to form open pore structures with channels based on rings containing 6 to 20 (in a gallophosphate) metal and oxygen atoms. Not only channels but also cage structures can be formed. There are now more than seventy different structure types known and new ones con ...
Soluble - HCC Learning Web
... Adding NaCl increases the Cl- concentration and the solution is no longer at equilibrium. The ion product (Qsp) at that moment is bigger than the solubility product (Ksp). The reaction will eventually return to equilibrium but when it does, the [Ag+] is no longer equal to the [Cl-]. Instead, the [ ...
... Adding NaCl increases the Cl- concentration and the solution is no longer at equilibrium. The ion product (Qsp) at that moment is bigger than the solubility product (Ksp). The reaction will eventually return to equilibrium but when it does, the [Ag+] is no longer equal to the [Cl-]. Instead, the [ ...
Teaching with CAChe - Photochemical Dynamics Group
... bulk properties of a compound based on what we know of the microscopic structure of molecules and ions. Molecular geometry provides much of the information upon which these predictions are made. ...
... bulk properties of a compound based on what we know of the microscopic structure of molecules and ions. Molecular geometry provides much of the information upon which these predictions are made. ...
1412_lecture_ch16 Fall_2014
... Complex-Ion Formation The formation constant, Kf, is the equilibrium constant for the formation of a complex ion from the aqueous metal ion and the ligands. The large value means that the complex ion is quite stable. When a large amount of NH3 is added to a solution of Ag+, you expect most of the A ...
... Complex-Ion Formation The formation constant, Kf, is the equilibrium constant for the formation of a complex ion from the aqueous metal ion and the ligands. The large value means that the complex ion is quite stable. When a large amount of NH3 is added to a solution of Ag+, you expect most of the A ...
Metastable inner-shell molecular state
Metastable Innershell Molecular State (MIMS) is a class of ultra-high-energy short-lived molecules have the binding energy up to 1,000 times larger and bond length up to 100 times smaller than typical molecules. MIMS is formed by inner-shell electrons that are normally resistant to molecular formation. However, in stellar conditions, the inner-shell electrons become reactive to form molecular structures (MIMS) from combinations of all elements in the periodic table. MIMS upon dissociation can emit x-ray photons with energies up to 100 keV at extremely high conversion efficiencies from compression energy to photon energy. MIMS is predicted to exist and dominate radiation processes in extreme astrophysical environments, such as large planet cores, star interiors, and black hole and neutron star surroundings. There, MIMS is predicted to enable highly energy-efficient transformation of the stellar compression energy into the radiation energy.The right schematic illustration shows the proposed four stages of the K-shell MIMS (K-MIMS) formation and x-ray generation process. Stage I: Individual atoms are subjected to the stellar compression and ready for absorbing the compression energy. Stage II: The outer electron shells fuse together under increasing ""stellar"" pressure. Stage III: At the peak pressure, via pressure ionization K-shell orbits form the K-MIMS, which is vibrationally hot and encapsulated by a Rydberg-like pseudo-L-Shell structure. Stage IV: The K-MIMS cools down by ionizing (""boiling-off"") a number of pseudo-L-shell electrons and subsequent optical decay by emitting an x-ray photon. The dissociated atoms return their original atoms states and are ready for absorbing the compression energy.MIMS also can be readily produced in laboratory and industrial environments, such as hypervelocity particle impact, laser fusion and z-machine. MIMS can be exploited for highly energy-efficient production of high intensity x-ray beams for a wide range of innovative applications, such as photolithography, x-ray lasers, and inertial fusion.