bonding between the borylene units and N2 involving the donation from the N–N σ to the unoccupied orbital of borylene and back-donation from the occupied orbital of borylene to the N–N π* has been unequivocally established using CASSCF-derived natural orbitals and electronic configuration. Bond...
Threshold photoelectron spectra of N2+were measured between 23.4 and 27.6 eV with high resolution and high intensity by using the penetrating field technique and synchrotron radiation. Five vibrational progressions were observed. The first of these progressions was theC2Σu+state. The second progression...
- 《Journal of Chemical Physics》 被引量: 120发表: 1981年 Comparative study of Møller–Plesset perturbation theory and configuration interaction theory for the structure of the N4+ cation A theoretical study of the ground electronic state of N4+, the dimer ion of N2, has shown, in agreement...
When you specify a particular configuration and/or net charge and/or net spin-polarization of the system, the program will try to compute accordingly, even if the requested configuration has no physical or chemical meaning. The program has no knowledge about the existence of materials and will ...
final configuration is compared to the experimental signal in Fig. 2. The agreement between the two sets of data is good, taking into account that the experiments have been performed on nanoparticles, which leads to a strong broadening of the peaks, and that part of the fluoride ions are ...
The V3+ ions in V2O3 have a 3d2 electronic configuration. These vanadium ions in the metallic phase (corundum) occupy two-thirds of the octahedral sites formed by oxygen anions. A trigonal distortion causes the splitting of the t2g orbital into a non-degenerate a1g and a ...
p-Phenylenecarbenonitrene and its halogen derivatives: how does resonance interaction between a nitrene and a carbene center affect the overall electronic configuration? Density functional theory (B3LYP/6-31G(d)) and ab initio (MCSCF, CASPT2) methods were used to study the ground- and some ...
The electronic structure of the 32Σ+u, 32Σ+g and 42Σ+g states of N+2 are studied by using configuration interaction calculations at and around the equilibrium internuclear distance Re=2.074 au of the N2 ground state. The vertical excitation energies relative to the N+2 12Σ+g ...
1 Watt FM Transmitter amplifier with a reasonably balanced design specified to boost a RF frequency in the 88 – 108 MHz spectrum. It may be considered a fairly sensitive configuration when used with quality RF power amplifier transistors, trimmers and inductors. It involves a power amplification ...
The gate bias polarity used to influence the direction of the rectifying behaviour which displayed by two highly non-linear (PN and NP configuration) and liner (NN and PP configuration) IVs (Fig. 24(c)), respectively. Fig. 24(d) showed a condensed band diagram of the device along with ...