Ladik J.All valence electron band structures of simple periodic protein models[J].Int J Quantum Chemistry Quantum Biol Symp,1974,1:65-69.Ladik J., All valence electron band structures of simple periodic protein molecules, ."Int. Qunat. Chem.:...
aPhotocatalytic process is electronic valence band of light excitation transition to the conduction band said simple, the formation of electron and hole, the formation of electron hole pairs and triggers a series of reactions. Photocatalytic过程是轻的励磁转折电子化学价带与传导带的说简单,电子和孔的...
1027: “An electronegative sp atom of N valence electrons tends to form 8 − N, but no more than four, two-electron bonds with atoms of equal or lower electronegativity.” It is important to recognize that the 8−N rule is enforced by the sp-atom of higher electronegativity. In SF2...
(a) Sketch of the perovskite structure in the 20- atom cell used in our calculations of GdFeO3 and GdCrO3. (b) Definition of the orthorhombic (a, b and c) and pseudo-cubic (apc, bpc and cpc) axes. The rare- earth and transition-metal atoms are numbered. (c) Basic spin ...
andEadsorbateis the total energy of the free adsorbates. Isolated adsorbates were calculated in a 20 × 20 × 20 Å3periodic box. According to this definition, a larger negativeEadsvalue indicates higher stability. Since the electrostatic interaction energy was very large, any starting...
LADIKJ.All valence electron band structures of simpleperiodic protein models. Int J Quantum ChemistryQuantum Biol Symp . 2009LADIK J . All valence electron band structures of simple periodic protein models [ J ]. Int J Quantum Chemistry Quantum Biol Symp, 2009, 8( 1 ) :5-11....
Already this simplest version of the PPP-V13 approach provides very good total 蟺-electron energies, even when only covalent (or in most cases Kekul茅) structures are employed. The transferability of the resulting optimal bases from one system to another is demonstrated and discussed....
The resulting electron pair correlation functions are shown to be invariant; hence the generalized valence bond orbitals contain all the information in the correlated wave functions. In the case of pair correlation energies, this information is expressed through a simple function of the orbital ...
High excitation magnetoluminescence spectra of highly homogeneous neutral electron-hole systems have been investigated in strained In x Ga 1 x As/GaAs and unstrained In 0.53 Ga 0.47 As/InP quantum wells (QW) with simple and complex valence band, respectively. A simple plasma model is found to ...
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