The first and the third excited singlet state correspond to excitations from the valence p orbitals of pyrrole to the Rydberg-like 3s orbital. These electronic transitions possess very small oscillator strengths.4 As discussed by Sobolewski and Domcke,5,6 the 3s Rydberg orbital of pyrrole has a...
Calculations of the triple differential cross section (TDCS) for electron impact ionization of the Ar (3s) orbital in a coplanar asymmetric geometry, using modified distorted wave Born approximation (DWBA) methods, are reported. The role of the polarization effect in (e,2e) collisions of Ar (...
The insert shows the highest occupied molecular orbital (HOMO), which has π character, and the excited 3p molecular orbital. Both orbitals are rendered at 5% of maximum ISO values at the ground-state molecular geometry. Full size image Results Experimental and theoretical results In the time-...
Magnesium chloride (MgCl2) with the rhombohedral layered CdCl2-type structure (α-MgCl2) has been studied experimentally using synchrotron angle-dispersive powder x-ray diffraction and Raman spectroscopy using a diamond-anvil cell up to 100 GPa at room temperature and theoretically using first-princi...
The expansion of construction of coastal port channels, submarine pipelines, optical cables, and marine platform foundations means that the risk of marine geohazards has further increased. Large-scale but uncommon disaster events such as submarine volcanic eruptions and tsunamis have attracted most of ...
If an electron has the quantum numbers n = 3 and l = 1, what is its shell and orbital? Identify the subshell in which electrons with the following quantum numbers are found: n = 3, l = 1. a) 3s b) 3p c) 3d d) 3f Give orbital notations for elec...
The last contribution in (1) is formally suppressed by two extra powers of the relative charmed quark velocity v; it was, however, argued [12] that it could still be non-negligible and has to be taken into consideration. The calculation of production amplitudes (1) is straightforward (see,...
The three-body decays $$B^0_s \rightarrow \psi (2S,3S) \pi ^+ \pi ^-$$ are studied based on the perturbative QCD approach. With the help of the nonperturba
(Supplementary Fig.12). Regarding the OK-edge spectrum, the peaks below 534 eV are ascribed to the hybridization of O 2pwith the TM 3dband, while the peaks above this point are attributed to the mixing of O 2pwith the 4spband34. The arrows indicate the egorbital (Supplementary Fig....
electronic and magnetic properties of La1−xSrxMnO3 (x = 1/3) film by means of ab initio calculations using bare GGA as well as GGA+U formalism, in the latter of which, the on-site Coulombic repulsion parameter U for Mn 3d orbital has been determined by the linear response theor...