If N2+ means N2+ then the electron configuration in its orbitals would look like that of boron: mmmm... that is not a molecule or a molecular orbital diagram syko sykes, try again! Logged There is no science without fancy, and no art without facts. syko...
In contrast to the previous models for N3 centers, our model does not require the configuration interaction (CI) and molecular orbital (MO) techniques. The N3 defect in diamond is simulated with an empty site next to three substitutional nitrogen atoms in the center of a hydrogen-terminated ...
Configuration interaction studies of bound, low-lying states of molecular nitrogen (N2-, N2, N2+, and N22+) Configuration interaction studies of the low-lying quartet states of N2 + . J Phys B: At Mol Phys 6(8):L211Ab initio valence shell CI calculations of full potential curves for th...
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, ...
(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...
Fluorophores are excited by a 638 nm laser diode (HL63193, Oclaro) in wide-field epi-configuration while the transmission white light is emitted by a halogen lamp (Nikon) filtered at 561 ± 10 nm (Semrock), distinct from the excitation and the emission fluorescence bands. Blinking of the ...
To determine the species that have the same bond order as CO, O2, N2, and H2, we first need to calculate the bond order for each of these molecules. Step 1: Calculate the bond order of CO 1. Count the total number of el
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 ...
Compton profiles and autocorrelation functions for a Nmolecule are calculated using the discrete variational Xα (DV-Xα) method and compared with recent and accurate measurements of the Compton profile of Ngas and Compton profiles calculated using the Hartree–Fock and the configuration interaction ...
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 ...