Calculation of ionization energies, electron affinities, electronegativities, and hardnesses

De Proft, Frank; Geerlings, Paul
February 1997
Journal of Chemical Physics;2/22/1997, Vol. 106 Issue 8, p3270
Academic Journal
Discusses the testing of the performance of two exact exchange methods in the calculation of ionization energies, electron affinities, electronegativities and hardnesses using Dunning's correlation consistent basis sets. Comparison of experiments and other density functional methods; Working equations for electronegativity and chemical hardness.


Related Articles

  • Probing harpooning and dissociation in gas-surface reactions by exoemission. Greber, T. // Applied Physics A: Materials Science & Processing;1998, Vol. 67 Issue 6, p701 

    Abstract. The reaction of electronegative molecules with low work function surfaces may proceed nonadiabatically. As a consequence "exoemission" of negative ions or electrons can be observed. The reactions of O[sub 2] and N[sub 2]O with Cs are discussed. If the molecules interact with a metal...

  • A modified parametrization scheme for the complete neglect of differential overlap method with relativistic correction of orbital exponents and energy levels with particular applications to rare earth compounds. Wu, G. S.; Ma, H.; Lin, S. H. // Journal of Chemical Physics;3/15/1992, Vol. 96 Issue 6, p4518 

    A new unified parametrization scheme for the complete neglect of differential overlap method, applicable to heavy atom systems is formulated. The exponents ζμ and electronegativities X(μ) of atomic orbitals are corrected by the relativistic Dirac–Fock expectation values of atomic...

  • Double ionization of fluorinated benzenes: Hole localization and delocalization effects. Villani, Cristian; Tarantelli, Francesco // Journal of Chemical Physics;1/22/2004, Vol. 120 Issue 4, p1775 

    The dense double ionization spectra of all the twelve fluoro-substituted benzene molecules are investigated in great detail by Green’s function ADC(2) calculations and a two-hole density mapping. Double ionization is shown to provide an extremely sensitive tool of electronic structure...

  • Liquid Xenon Purification, De-Radonation (and De-Kryptonation). Pocar, Andrea // AIP Conference Proceedings;2015, Vol. 1672, p1 

    Liquid xenon detectors are at the forefront of rare event physics, including searches for neutrino-less double beta decay and WIMP dark matter. The xenon for these experiments needs to be purified from chemical impurities such as electronegative atoms and molecules, which absorb ionization...

  • Application of Density Functional Approximation for Investigation of Reactive Sites, Molecular and Electronic Structure of Coumarins and Their Lanthanide(III) Complexes. TRENDAFILOVA, NATASHA; KOSTOVA, IRENA // Asian Journal of Chemistry;2012, Vol. 24 Issue 12, p5447 

    DFT approximation was applied for investigation of a series di-[4-hydroxycoumain]s. Different basis sets were tested in the course of the calculations. The calculated hydrogen bond energies revealed two equivalent hydrogen bonds in DC and two different in strengths hydrogen bonds in PhDC and...

  • Ionization of doped helium nanodroplets: Complexes of C60 with water clusters. Denifl, S.; Zappa, F.; Mähr, I.; Mauracher, A.; Probst, M.; Urban, J.; Mach, P.; Bacher, A.; Bohme, D. K.; Echt, O.; Märk, T. D.; Scheier, P. // Journal of Chemical Physics;6/21/2010, Vol. 132 Issue 23, p234307 

    Water clusters are known to undergo an autoprotonation reaction upon ionization by photons or electron impact, resulting in the formation of (H2O)nH3O+. Ejection of OH cannot be quenched by near-threshold ionization; it is only partly quenched when clusters are complexed with inert gas atoms....

  • Average local ionization energy: A review. Politzer, Peter; Murray, Jane; Bulat, Felipe // Journal of Molecular Modeling;Nov2010, Vol. 16 Issue 11, p1731 

    The average local ionization energy $$ \overline {\hbox{I}} \left( {\mathbf{r}} \right) $$ is the energy necessary to remove an electron from the point r in the space of a system. Its lowest values reveal the locations of the least tightly-held electrons, and thus the favored sites for reaction...

  • Charge kinetics in weakly ionized plasma of electronegative gases. Belevtsev, A. // High Temperature;Jul2013, Vol. 51 Issue 4, p435 

    This work is devoted to investigation of specific features for processes of ionization and recombination in a weakly ionized plasma of electronegative gases in an external electric field in the presence of ion-molecular reactions. By analogy with the problem of the shift of the energy level of...

  • Modelling electronegative complex plasma systems. Vladimirov, S. V.; Ostrikov, K. // AIP Conference Proceedings;2005, Vol. 799 Issue 1, p446 

    The control of the generation and assembly of the electronegative plasma-grown particles is discussed. Due to the large number of elementary processes of particle creation and loss, electronegative complex plasmas should be treated as open systems where the stationary states are sustained by...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics