On the basis of the short bond length, the ground state of ZrFe is assigned as a nominally sextuply bonded (1)Σ(+) (Ω = 0(+)) state deriving from the 1σ(2)1π(4)2σ(2)1δ(4) electronic configuration. Above 18000 cm(-1), the spectrum becomes much more intense and ...
ground state atomization dissociation energies CASMCSCF MRSDCI/ A3640 Atomic and molecular clusters A3120T Electron correlation and CI calculations (atoms and molecules) A3520G Molecular bond strengths, dissociation energies, hydrogen bonding A3150 Excited states of atoms and molecules A3520B General ...
Brute-force attempts to determine the ground state of the hydrogen distribution are intractable for the cell sizes employed presently, except for very dilute hydrogen content and very few unoccupied interstices. In this work, most of the modelled hydride structures approximated equilibrium by assuming ...
Transmission electron microscopy (TEM) was performed using a JEM-2100 microscope (JEOL Ltd., Tokyo, Japan). For electron backscatter diffraction (EBSD) and TEM characterization, circular sheets with a diameter of 3 mm were punched from the samples and ground to a thickness of approximately 60 ...
The hyperfine splitting of the ground state of three-electron ions is studied in detail with the help of the multi-configuration Dirac-Fock method. We stud... S Boucard,P Indelicato - 《European Physical Journal D》 被引量: 83发表: 2000年 Circular polarization of water masers in the circu...
Most of the atomic nuclei are known to have spherical or prolate ground state shapes except in few regions on the nuclear chart where oblate and triaxial shapes [2] are predominant. We evaluate shapes in the Z=40 region in a theoretical framework and search for shape coexistence. 展开 ...
Since g0 depends quadratically on the electron–phonon coupling, we find that the electron–phonon-coupling in ZrTe5 is too small by two orders of magnitude for a CDW to appear. A field-induced phase transition into a CDW ground state is expected to lead to a modification of the crystal ...
Figure 3E-Gshows the electric field-induced evolution of the canting AFE structure more intuitively. It is interesting to see that the configuration of the electric dipoles evolves from a “canting” state to a “parallel” one by loading the electric field, leading to lattice strain along the...
These excitations are dominated by the π(1 g 9 2, 2 p −1 9 2) configuration. The transition densities indicate the importance of configuration mixing in the ground state of 90Zr. Single-particle predictions do not reproduce the shape of the empirical densities indicating the need for a ...
The present calculated energies (relative to the ground state) (in eV) for the 206 states arising from the 3s23p, 3p3, 3s3p3d, 3p3d2, 3s24p, 3s24f, 3s3p2, 3s23d, 3s3d2, 3s24d, 3s24s, 3s3p4s, 3s3p4d, 3p23d, 3d3, and 3s3p4p configurations of Zr XXVIII, Nb XXIX, and ...