On the scattered-wave X alpha calculation of potential energy surfaces for transition metal impurities in ionic lattices. Mn2+ and Cu+ in NaF

Till, Stephen J.; Parsons, Ian W.; Huke, Jeremy P.
September 1991
Journal of Chemical Physics;9/1/1991, Vol. 95 Issue 5, p3596
Academic Journal
Cu+ and Mn2+ impurities in NaF are studied within the perturbed cluster approximation. The MTXα method is used to compute potential energy curves for the a1g vibrational modes of CuF5-6 and MnF4-6 clusters embedded in the host. The clusters are stabilized by an electrostatic lattice potential evaluated analytically from Slater orbital (SO) approximations to the true lattice ion wave functions. This approach is superior to the common Watson Sphere model for the cluster environment, but gives unsatisfactory muffin-tin total energy curves. To remedy this, the implementation and evaluation of non-muffin-tin corrected total energies for embedded clusters is described and shown to give improved results. Further refinements to the model are discussed.


Related Articles

  • Zero potential energy criterion for approximate wave functions. Koga, Toshikatsu // Journal of Chemical Physics;12/15/1985, Vol. 83 Issue 12, p6301 

    A zero potential energy expression, which is a possible partner to the zero momentum energy expression presented previously, is proposed and discussed as a criterion for assessing the accuracy of approximate wave functions. Applicability of these criteria is illustrated and compared for several...

  • Topological phase in molecular bound states: Application to the Exe system. Zwanziger, Josef W.; Grant, Edward R. // Journal of Chemical Physics;9/1/1987, Vol. 87 Issue 5, p2954 

    We extend recent works of Berry, Simon, and others on the evolution of adiabatic wave functions in parameter spaces with nontrivial global geometry, to show the interesting ways in which wave functions can acquire nonintegrable phase (commonly termed Berry’s phase, geometric phase, or...

  • On the structure and stability of the H2O- ion. Werner, Hans-Joachim; Mänz, Ullrich; Rosmus, Pavel // Journal of Chemical Physics;9/1/1987, Vol. 87 Issue 5, p2913 

    Potential energy surfaces of the three lowest bound electronic states (1 2A′, 2 2A′, and 2A″) of H2O- have been investigated by ab initio calculations using highly correlated electronic wave functions. Minima resulting from ion–quadrupole interactions between the O-(2P)...

  • Coupled cluster energy derivatives. Analytic Hessian for the closed-shell coupled cluster singles and doubles wave function: Theory and applications. Koch, Henrik; Jensen, Hans Jo\rgen Aa.; Jo\rgensen, Poul; Helgaker, Trygve; Scuseria, Gustavo E.; Schaefer, Henry F. // Journal of Chemical Physics;4/15/1990, Vol. 92 Issue 8, p4924 

    Expressions for coupled cluster molecular energy derivatives up to third order are presented and the molecular gradient and Hessian are implemented in a computer code for the CCSD wave function. Sample calculations on water and hydrogen peroxide indicate that significant savings are obtained by...

  • Response to "Comment on 'An ab initio cluster study of the structure of the Si(001) surface' " [J. Chem. Phys. 113, 9353 (2000)]. Gordon, Mark S.; Shoemaker, James R.; Burggraf, Larry W. // Journal of Chemical Physics;11/22/2000, Vol. 113 Issue 20 

    Given the agreement among TCSCF, MP2, and MRMP methods, it is concluded that the structure of Si[sub 9]H[sub 12] is symmetric, that dynamic correlation does not play a major role in determining the structure, and that DFT incorrectly predicts Si[sub 9]H[sub 12] to be buckled. © 2000 American...

  • Theory of vibrationally mediated photodissociation of HOOH: Delocalized tails in a localized wave function. Colbert, Daniel T.; Sibert, Edwin L. // Journal of Chemical Physics;5/15/1991, Vol. 94 Issue 10, p6519 

    The vibrationally mediated photodissociation (VMP) of hydrogen peroxide [T. M. Ticich et al., J. Chem. Phys. 87, 5820 (1987)] is modeled. The two-photon VMP process proceeds via a highly vibrationally excited state on the ground electronic surface, and affords a unique view of the dynamics in...

  • Calculation of vibrational fundamental and overtone band intensities of H2O. Kjaergaard, Henrik G.; Henry, Bryan R.; Wei, Hua; Lefebvre, Sébastien; Carrington, Tucker; Sonnich Mortensen, O.; Sage, Martin L. // Journal of Chemical Physics;5/1/1994, Vol. 100 Issue 9, p6228 

    Vibrational intensities are calculated for the fundamental and overtone transitions of H2O up to approximately 18 000 cm-1. The intensities are determined from a dipole moment function expanded in the three internal bond coordinates. The expansion coefficients are computed ab initio at the...

  • Comparative energy derivative analyses of the HBO–BOH and AlOH–HAlO potential energy hypersurfaces. Yamaguchi, Yukio; DeLeeuw, Bradley J.; Vacek, George; Richards, Claude A.; Schaefer, Henry F. // Journal of Chemical Physics;8/15/1994, Vol. 101 Issue 4, p3006 

    A study of first and second derivatives of the orbital, electronic, nuclear, and total energies for closed-shell self-consistent-field (SCF) wave functions has been applied to the ground state HBO–BOH and AlOH–HAlO potential energy hypersurfaces. At the stationary points, these...

  • Discontinuities in finite-potential and gate-induced electron waveguides. Wilson, Daniel W.; Glytsis, Elias N.; Gaylord, Thomas K. // Journal of Applied Physics;11/1/1994, Vol. 76 Issue 9, p5567 

    Analyzes ballistic electron wave propagation through discontinuous finite-potential electron waveguides. Representation of the wave function in each uniform waveguide section surrounding a discontinuity; Method used to approximate the potential energy profile produced by arbitrary-shaped gates;...


Read the Article


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

Try another library?
Sign out of this library

Other Topics