Step 2: Determine the Electron ConfigurationWe will determine the molecular orbital (MO) configurations for each molecule. For N2:- Total electrons = 14 (7 from each nitrogen atom)- MO configuration: (σ1s)2(σ∗1s)2(σ2s)2(σ∗2s)2(σ2pz)2(π2px)2(π2py)2- Bonding electrons...
multireference configuration interaction methodsdensity functional methodsN-2P-2As-2NPNAsESR parameters are reported for N , P , As , NP , NAs , and PAs radicals. Hyperfine coupling constants ( A, A) are given for the lowest-lying 2Σg+/2Σstate of each ion (which is the ground ...
The HOMO (highest occupied molecular orbital) is degenerate; the occupation by two electrons with the same spin gives a stable electron configuration like in the X3Σg− electronic ground state of O2. Filling the eg HOMO with two more electrons gives the 20 valence electron system ML8, ...
The electron configuration of the low-spin (trans-N, apex-N) hydride Ni(ii) complex with respect to the 3d-shell of the Ni centre and the hydride ligand is shown in Fig. S19 (ESI†). The HOMO−2, HOMO−1, and HOMO are attributed to 3dzx, 3dyz, and 3dz 2 orbitals. The ...
method with molecular orbitals optimized by complete active space self-consistent field method45,46,47. Here the active space consists of all valence orbitals and totally about 1000 reference configuration state functions are considered in configuration interaction calculations. The orbital wave functions ...
(space groupC2/c), 16 N2molecules are arranged in a configuration similar to that of ε-N2. The structure model provides an explanation for the previously identified Raman and infrared lattice and vibrational modes of ζ-N2. Density functional theory calculations give an insight into the gradual...
Multireference configuration interaction methodsDensity functional methodsN 2P 2As 2NPNAsESR parameters are reported for N 2 +, P 2 +, As 2 +, NP +, NAs +, and PAs + radicals. Hyperfine coupling constants ( A iso, A dip) are given for the lowest-lying 2 Σ g + / 2 Σ + ...
On the other hand, the adsorption energy of N2O on the Si-doped B12N12 (SiB model) was about –67.20 kcal mol1and the natural bond orbital charge of 0.58|e| is transferred from the nanocage to the N2O molecule. In the configuration, the O atom of N2O molecule is bonded to the Si ...
gas and Compton profiles calculated using the Hartree–Fock and the configuration interaction methods. The autocorrelation function shows a position dependence on the electron correlation. The molecular orbital dependence of the autocorrelation function reveals that the π molecular orbitals are the most ...
Considering potential charge-transfer polarization, we employed a charged electrode model to simulate ionic mobility and found ionic mobility has a unique dependence on the surface atomic configuration influenced by bond length, valence electron number, electrical conductivity, excellent ionic mobility, low...