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 ...
The valence molecular orbital electron configuration of N{eq}_{2}^{+2}{/eq} ion is: {eq}\left ( \sigma _{2s}\right ) ^{2}\ \left ( \sigma^{*}... Learn more about this topic: Molecular Orbital Theory | Concept & Diagrams ...
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, ...
A molecule of H2 interacts with a metal center through σ-donation from the H–H bonding orbital to a suitable metal orbital, and π-donation from the metal into the H–H σ*-orbital. As the metals’ π-donating ability increases, the H–H bond elongates and eventually breaks, forming ...
A method is described for obtaining a modified virtual orbital space that improves the rate of convergence in configuration interaction studies of electron... BJ Mogensen,S Rettrup - 《International Journal of Quantum Chemistry》 被引量: 3发表: 2010年 Ab initio coupled-cluster and multi-reference...
. 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 are expanded on aug-cc-pVtZ basis set. The same method is used to calculate the PECs of ...
Neuronal fluorescence images were acquired using an Electron Multiplying Charged Coupled Device (EMCCD) Photometrics Quantem 512 camera and MetaMorph imaging software (Molecular Devices), on an inverted confocal spinning-disk microscope (Leica DMI6000B, Leica), with a Leica HCX PL APO CS 63x/1.4 ...
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 ...
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 + ...
Electronic structure calculations for [M3(CO)6]n2− clusters (M = Ni, Pt; n = 1,2,3) show that the highest-occupied state in these diamagnetic dianions is a low-lying molecular orbital from the 2πz CO system. Other unoccupied molecular orbitals of 2πz origin occur at least 0.7 ...