Noun1.atomic number 9- a nonmetallic univalent element belonging to the halogens; usually a yellow irritating toxic flammable gas; a powerful oxidizing agent; recovered from fluorite or cryolite or fluorapatite fluorine,F chemical element,element- any of the more than 100 known substances (of whic...
These matrix elements can be used to calculate approximate Auger rates in multiply ionized atoms; the matrix elements are expected to be very useful for the computation of Auger rates in molecules and can be applied in computations of valence-band Auger lineshapes in solids....
as they can take on many different charges, due to their valence electrons being in the d-orbitals. As a result, these metals tend to have a wide variety of colors and properties.
45,46,47. DFT + U with Perdew–Burke–Ernzerhof48exchange-correlation was employed. An U-J value of 6 eV for the Cu 3d states was applied, which has been used previously to investigate the Cu2O49. The valence electrons were treated by plane-wave...
Electric dipole polarizabilities of atomic valence states The second-order perturbation method for single-state multireference wave functions generated in complete-active-space self-consistent-field (CASSCF) calcu... K Andersson,AJ Sadlej - 《Physical Review A》 被引量: 83发表: 1992年 Atomic and ...
The spectra of Au(n)- and Au(n-1)H- clusters show almost identical features for n > 2 suggesting that hydrogen behaves as a protonated species by contributing one electron to the valence pool of the Au(n)- cluster. This behavior is in sharp contrast to that of the commonly understood ...
Atomic-level qubits in silicon are attractive candidates for large-scale quantum computing; however, their quantum properties and controllability are sensitive to details such as the number of donor atoms comprising a qubit and their precise location. This work combines machine learning techniques with ...
For Er, Mn, Ti, and O, 9, 13, 12, and 6 electrons, respectively, were treated as valence electrons. Gamma point calculations were performed with a plane-wave cutoff energy of 550 eV and the geometry was relaxed until the forces on each ion were less than 0.03 eV/Å. A ...
For the first ten isoelectronic series (H-Ne), it is found that isoelectronic trend of the square root (SQRT) of the electro negativity i.e. {(I+A)/2} 1/2 with atomic number (up to Z=20), is excellently linear with the determination coefficients (r 2 ) nearly one. On this ...
The number of electrons not-participating in bonding, NL, was obtained by subtracting NB from the total number of valence electron in a molecule. When the effective magnetic moments were plotted against NL values ranging from zero to about eight, they fitted the curve described as applying L-S...