The electronic structure of hepta-sulphur hexa-imide in its ground and ionised states by ab initio molecular orbital calculationsAb initio molecular orbital calculations, including large scale configuration interaction (CI), have been carried out for the X 1 A 1. ground state and the first eleven...
These computations are carried out using configuration interaction methodology. The experimental results are interpreted with and strongly supported by the computational results.Similar content being viewed by others State selective fragmentation of doubly ionized sulphur dioxide Article Open access 24 August...
Since ion is present in period 4, the electronic configuration of Iron can be easily written as [Ar]3d6 4s2. This is a simple representation using the noble gas elements. The expanded electronic configuration of iron can be written as, 1s2 2s2 2p6 3s2 3p6 4s2 3d6. This is because...
The element's atomic number is indicated by the first number in the notation for the electron configuration. The no. of electrons in the 1st energy level is indicated by the 2nd number in the notation. The number of electrons in the 2nd energy level is indicated by the 3rd number in the...
Fig. 1: The effect of random and correlated disorder on electronic and phonon bands. aOrdered A2B structure with A halfway between B atoms on a square lattice.bA random configuration of A site distortions.cTwo-in-two-out rule for correlated distortions.dCorrelated disorder with perpendicular str...
FIG. 1shows the configuration of top-contact TFTs (a) and bottom-contact TFTs (b); FIG. 2shows a UV absorption spectrum and emmision spectrum of BDT; FIG. 3shows a cyclic voltammogram of a BDT film on Au commencing from 0→0.9→0→−1.7→0 V (Et4BF4in CH3CN, 0.1 M); ...
Fig. 7. Heme configuration of c554 shows two sets of parallel heme groups (A). The high potential heme groups (Hemes I and II) are the furthest apart, spatially (28.1 Å, Fe–Fe). The heme groups are bis-His ligated, except for Heme II. Heme II is penta-coordinated with one lig...
The data describing excited states of SF 2 - were previously unavailable. These results are important for modeling the plasmochemical processes. 展开 关键词: Theoretical or Mathematical/ configuration interactions excited states molecular configurations negative ions positive ions sulphur compounds/ low-...
Several experiments7–9 confirm that small palla- dium clusters exhibit a novel ferromagnetism, although there is no magnetic moment both in the atomic state and in the bulk, due to the closed shell electronic (4d105s0) configuration of the atom. Recent breakthrough work10–12 clearly suggests...
The atomic configuration of Ho doped SL WS2 preserves the D3h symmetry with 2.609 Å and 3.29 Å being the Ho−S and Ho−W bond lengths, respectively. In pristine WS2 we find bond lengths of 2.42 Å and 3.18 Å for W−S and W−W bond lengths respectively. Thus, we ...