TITLE

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

AUTHOR(S)
Wu, G. S.; Ma, H.; Lin, S. H.
PUB. DATE
March 1992
SOURCE
Journal of Chemical Physics;3/15/1992, Vol. 96 Issue 6, p4518
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
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 orbital radii and energy levels. This leads to the possibility of calibrating the β0 parameters directly by the equilibrium geometric configuration of molecules. The parametrization for hydrogen, halides, and rare earth series, as well as some test calculations for compounds of these elements, have been carried out to show the utility of the scheme. The results demonstrate that the present scheme can give satisfactory MO levels and ionization potentials as well as correct molecular geometry.
ACCESSION #
7642584

 

Related Articles

  • Gaussian-2 (G2) theory for third-row elements: A systematic study of the effect of the 3d orbitals. Duke, Brian J.; Radom, Leo // Journal of Chemical Physics;9/1/1998, Vol. 109 Issue 9, p3352 

    Investigates the importance of including 3d orbitals on third-row atoms in the correlation space of the Gaussian-2 (G2) theory. Use of third-row G2 test set calculations; Implications of the approach for agreement with experiments for ionization energy evaluation; Effect of the inclusion on...

  • Vibronic structure of the valence pi-photoelectron bands in furan, pyrrole, and thiophene. Trofimov, A.B.; Koppel, H. // Journal of Chemical Physics;7/15/1998, Vol. 109 Issue 3, p1025 

    Investigates the ionization of the pi orbitals in furan, pyrrole and thiopene. Vibronical interaction by symmetric vibrational modes; Occurrence of conical intersection between adiabatic surfaces; Evaluation of ionization energy dependence using outer valence Green's function method.

  • Photoionization cross section and angular distribution calculations of carbon tetrafluoride. Toffoli, D.; Stener, M.; Fronzoni, G.; Decleva, P. // Journal of Chemical Physics;6/7/2006, Vol. 124 Issue 21, p214313 

    Correlation in the photoionization dynamics of carbon tetrafluoride is studied in the framework of the time-dependent density-functional theory (TDDFT) approach by employing a multicentric basis set expansion of the scattering wave function linear combination of atomic orbitals (LCAO) TDDFT....

  • Study of the importance of relativistic, correlation, and relaxation effects on ionization energy of atoms by a relativistic and correlated local density method. Vijayakumar, M.; Gopinathan, M. S. // Journal of Chemical Physics;10/15/1995, Vol. 103 Issue 15, p6576 

    The effect of relativistic corrections, correlation, and relaxation on the ionization energy of inner and outer orbitals of light and heavy atoms has been studied using the ‘‘fully’’ correlated relativistic local density method—called the RCΞ method. The...

  • Core-hole Hamiltonians and corrected equivalent core model for systems with equivalent atoms. Kryzhevoi, Nikolai V.; Dobrodey, Nickolay V.; Cederbaum, Lorenz S. // Journal of Chemical Physics;12/15/2003, Vol. 119 Issue 23, p12138 

    Core ionization in systems with several equivalent atoms gives rise to a set of near-degenerate core-hole states each associated with the removal of an electron from one of the delocalized orbitals. The energy splitting between the core-hole states is the intrinsic feature of core ionized...

  • Impact ionization mechanism in rare earth activated sulfides. Swiatek, K.; Suchocki, A.; Godlewski, M. // Applied Physics Letters;1/8/1990, Vol. 56 Issue 2, p195 

    In this letter we present the theoretical estimation of the 3+[larger_closed_square]2+ ionization energies of rare earth (RE) ions in sulfides. It is shown that for Yb, Eu, Sm, Tm, and Pr the RE2+ energy level is located in the forbidden gap of wide-gap sulfides [ZnS (except Pr), CaS, SrS, BaS,...

  • Defect behavior in rare earth REAlO3 scintillators. Stanek, C. R.; McClellan, K. J.; Levy, M. R.; Grimes, R. W. // Journal of Applied Physics;6/1/2006, Vol. 99 Issue 11, p113518 

    The aluminate perovskites YAlO3 (YAP) and LuAlO3 (LuAP) have been identified as potential scintillator materials due to their high light output and short decay time. However, the performance of these materials is significantly reduced by point defects. In this paper, atomistic simulations...

  • Calculation of ionization energies, electron affinities, electronegativities, and hardnesses... De Proft, Frank; Geerlings, Paul // Journal of Chemical Physics;2/22/1997, Vol. 106 Issue 8, p3270 

    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...

  • 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...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

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

Try another library?
Sign out of this library

Other Topics