Hartree–Fock–Slater-LCAO implementation of the moderately large-embedded-cluster approach to chemisorption. Calculations for hydrogen on lithium (100)

Ravenek, Walter; Geurts, Ferdie M. M.
February 1986
Journal of Chemical Physics;2/1/1986, Vol. 84 Issue 3, p1613
Academic Journal
We discuss the implementation of Pisani’s moderately large-embedded-cluster scheme in the pseudopotential version of the Hartree–Fock–Slater-LCAO method. We confine ourselves to the chemisorption problem and use a finite representation for the substrate. As an illustration of the method, we perform calculations for the on-top adsorption of hydrogen on the unreconstructed lithium (100) surface. Embedding appears to improve the convergence of the electronic structure with cluster size. The computation time needed for cluster calculations is increased by the embedding, but it is still substantially cheaper to use the indented substrate as an embedding medium than to include it directly.


Related Articles

  • Electronic structure of Li(9-crown-3)2: A molecule with a Rydberg-type ground state. Rencsok, R.; Kaplan, T. A.; Harrison, J. F. // Journal of Chemical Physics;6/15/1993, Vol. 98 Issue 12, p9758 

    We report unrestricted Hartree–Fock (UHF) results for the molecule Li(9C3)2, obtained with several basis sets, including diffuse functions, up to 6-31G++**. These results show that (1) the spatial distribution of the highest occupied molecular orbital (HOMO), or valence, electron is...

  • Natural Extension of Hartree-Fock Through Extremal 1-Fermion Information: Overview and Application to the Lithium Atom. Benavides-Riveros, Carlos L.; Schilling, Christian // Zeitschrift für Physikalische Chemie;May2016, Vol. 230 Issue 5-7, p703 

    Fermionic natural occupation numbers do not only obey Pauli's exclusion principle but are even stronger restricted by so-called generalized Pauli constraints. Whenever given natural occupation numbers lie on the boundary of the allowed region the corresponding N-fermion quantum state has a...

  • Structure and vibrations of phenol(H2O)2. Gerhards, M.; Kleinermanns, K. // Journal of Chemical Physics;11/1/1995, Vol. 103 Issue 17, p7392 

    Extensive ab initio calculations at the Hartree–Fock (HF) level using different basis sets have been performed in order to obtain the minimum energy structure of the phenol(H2O)2-cluster. Several hydrogen bonding arrangements and a van der Waals structure are discussed. The most stable...

  • A quantitative study of the scaling properties of the Hartree–Fock method. Strout, Douglas L.; Scuseria, Gustavo E. // Journal of Chemical Physics;6/1/1995, Vol. 102 Issue 21, p8448 

    Although it is usually stated that the Hartree–Fock method formally scales as N4, where N is the number of basis functions employed in the calculation, it is also well known that mathematical bounds computed with the Schwarz inequality can be used to screen and eliminate four-center...

  • Periodic Hartree–Fock calculations on crystalline HCN. Platts, J. A.; Howard, S. T. // Journal of Chemical Physics;9/15/1996, Vol. 105 Issue 11, p4668 

    Periodic Hartree–Fock calculations on the tetragonal, high temperature, form of solid HCN are presented. Using HF/6-31G** methodology, the lattice energy per molecule is predicted to be 21.8 kJ mol-1, in good agreement with an experimental value of 19 kJ mol-1. Atoms-in-molecules...

  • The basis set convergence of the Hartree-Fock energy for H[sub 2]. Jensen, Frank // Journal of Chemical Physics;4/8/1999, Vol. 110 Issue 14, p6601 

    Illustrates that the Hartree-Fock energy approximation for the hydrogen2 molecule converges exponentially. Influence of the number of basis functions on a given type; Factors that determine the subnanohartree accuracy.

  • Basis set convergence of the interaction energy of hydrogen-bonded complexes. Halkier, Asger; Klopper, Wim // Journal of Chemical Physics;11/22/1999, Vol. 111 Issue 20, p9157 

    Computes the Hartree-Fock approximation and correlation contributions to the interaction energy of hydrogen-bonded complexes in conventional calculations employing the aug-cc-pVXZ series of basis sets. Examination of the basis set convergence of the interaction energy; Findings indicating that...

  • Ab initio and semiempirical methods for molecular dynamics simulations based on general Hartree–Fock theory. Hammes-Schiffer, Sharon; Andersen, Hans C. // Journal of Chemical Physics;7/1/1993, Vol. 99 Issue 1, p523 

    We present two new methods for molecular dynamics simulations based on general Hartree–Fock (GHF) theory. The first method involves approximating ab initio STO-3G matrix elements with fitting functions to enable faster computation of the energy and forces for molecular dynamics...

  • Investigation of the electronic and geometric structure of small Li anionic clusters with quantum chemical CI procedure. Boustani, Ihsan; Koutecký, Jaroslav // Journal of Chemical Physics;5/1/1988, Vol. 88 Issue 9, p5657 

    Geometric structure of Li-n (n=2–9) clusters is determined with the analytical gradient minimization procedure of the Hartree–Fock energy using a relatively small AO basis set. The energies of the Li-n clusters for the SCF optimized geometries are calculated with the multireference...


Read the Article


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

Try another library?
Sign out of this library

Other Topics