Role of the molecular electronic configuration in the Coulomb fragmentation of N2, C2H2 and C2H4 in an intense laser field. J. Phys. B, 25(17):L415, 1992.C. Cornaggia, "Role of the molecular electronic configuration in the Coulomb fragmentation of N2, C2H2 and C2H4 in an intense laser ...
Configuration interaction studies of bound, low-lying states of molecular nitrogen (N2-, N2, N2+, and N22+) CI studies with a double‐zeta plus polarization plus diffuse basis set were performed on the X 2Π, a 4Π, B 2Σ<... EW Thulstrup 被引量: 5发表: 1975年 Average vir...
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, ...
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 ...
Use molecular orbital theory to determine whether F2 2+ is paramagnetic or diamagnetic. Calculate the bond order. Given N22-, using molecular orbital and valence bond theory: a) Write the molecular orbital configuration. b) Determine the bond order. ...
Three possible hydride configurations were considered, with the hydrides in a meridonal configuration orthogonal to the plane of the ligand: one fully hydridic structure ( CF3 Ir–H 4 -A), one with a nonclassical dihydrogen ligand cis to the pincer carbon ( CF3 Ir–H 4 -B), and one ...
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 ...
Adiabatic potentialenergy curves for Li2over a wide range of interatomic separations,ranging from 3.2a0to 88a0, were computed using a configurationinteraction method by Jasik and Sienkiewicz [6]. Their results werein good agreement with the experimentally derived curves of Hes-sel and Vidal [7] ...
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 ...