The calculated results have indicated that electrons on the adsorbed NH 3 transfer to the antibonding orbitals of NO at the transition state to dissociate the NO bond. This dissociation has been shown to lead to the formation of N 2, H 2O, and V鈥擮H species. Furthermore, the ...
Fully numerical two-dimensional Hartree-Fock calculations are reported for the ground states of the diatomic systems He2, Li2, Be2, HF, OH-, N2, CO, BF, NO+ and CN-. total energies, electric multipole moments and electric field gradients are given. A close agreement with the semi...
The methods of configuration interaction with double substitutions to pair natural orbitals (PNO−CI) and of the coupled electron pair approximation (CEPA) proposed by W. Meyer are improved by combination with a new scheme of the calculation of the pair natural orbitals (PNO) and an efficient...
The energetic position of the SAMgas frontier orbitals with respect to the NW Fermi level is the key to ensure or impede an efficient charge transfer between the NW and the gas. As this condition strongly depends on the gas species and the sensor system, these insights into the charge ...
Using first-principles calculations based on the density functional theory,we show a strong strain dependence of magnetic order in(LaMnO$_{3}$)$_n$/(SrMnO$_{3}$)$_{2n}$ (001) superlattices with $n=1,2$. Theepitaxial strain lifts the degeneracy of Mn $e_{g}$ orbitals, thus inducin...
DFT calculations of Sc3N@C80 in the neutral and anionic states are performed which revealed that in the neutral state of the nitride clusterfullerene the lowest energy structure has C3 symmetry, while in the anionic and dianionic states the C3v conformer has the lowest energy. Barriers to the ...
19 - Nor - D 4,9(10) - 3 - keto - steroids are prepared by reacting 10-carboxy-D 4-3-keto-steroids with at least one but less than two molar equivalents of iodine (which may be yielded by a source of iodine) in an aromatic tertiary amine at a temperature of at least 50 DEG ...
Firstly, the one electron reduction of oxygen o is a thermodynamically unfavorable reaction (E �=-330mV) due to the power needed to add an extra electron to the partially stuffed * orbitals of the triplet dioxygen molecule (Reilly and Aust, (1999)). Your physician will write you a ...
Unoccupied dxy orbitals and the lack of magnetization support a d8 structure for Pt atoms after oxygen bonding. Adsorption of NO on an oxidized Pt atom results in intermediate II [Figure 1]. NO bonds to Pt in a straight mode with a Pt-N-O angle of 163.8° suggesting a formal NO− ...
The linear molecules/ions that do not involve d-orbitals in hybridization are: 1. BeCl₂ 2. N₃⁻ 3. N₂O 4. NO₂⁺ Total Count: 4 Final Answer The total number of linear molecules/ions where the hybridization of the central atom does not have contribution from the d-orbital...