# A comparative theoretical study of atomic hydrogen adsorption on the (110) faces of Al, Cu, Ni, and NiAl

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Periodic Hartreeâ€“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...

- Group theoretical analysis of the Hartreeâ€“Fockâ€“Bogoliubov equation. II.The case of the electronic system with tricrinic lattice symmetry. Ozaki, Masa-aki // Journal of Mathematical Physics;Jul85, Vol. 26 Issue 7, p1521
This paper describes a group theoretical classification of the temperatureâ€”Hartree-FockBogoliubov (HFB) equation in a crystalline solid system and the electronic state of the system. It is shown that the state with a single-order parameter (charge density wave, spin density wave, etc.) is...

- ENERGETIC STUDIES ON DIFFERENT TiAlN CRYSTALLINE STRUCTURES USING DFT ANALYSIS. Gonzalez, Juan M.; Devia-Narvaezz, Diana M.; Duque-Sanchez, Harold; Mesa, Fernando; Restrepo-Parra, Elizabeth // Momento: Revista de FÃsica;dic2012, Issue 45, p1
TiN, AlN and TiAlN were simulated using density functional theory (DFT), obtaining the Mulliken population analysis, electron total density and total energy. These simulations were carried out in order to observe the inuence of Al and Ti atoms inclusion in the TiN-FCC and AlN-HCP crystalline...

- Stability of the complex generalized Hartree-Fock equations. Goings, Joshua J.; Ding, Feizhi; Frisch, Michael J.; Xiaosong Li // Journal of Chemical Physics;2015, Vol. 142 Issue 15, p1
For molecules with complex and competing magnetic interactions, it is often the case that the lowest energy Hartree-Fock solution may only be obtained by removing the spin and time-reversal symmetry constraints of the exact non-relativistic Hamiltonian. To do so results in the complex...

- 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 Hartreeâ€“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 Hartreeâ€“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 Hartreeâ€“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...

- 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.

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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...

- Hartreeâ€“Fockâ€“Slater-LCAO implementation of the moderately large-embedded-cluster approach to chemisorption. Calculations for hydrogen on lithium (100). Ravenek, Walter; Geurts, Ferdie M. M. // Journal of Chemical Physics;2/1/1986, Vol. 84 Issue 3, p1613
We discuss the implementation of Pisaniâ€™s moderately large-embedded-cluster scheme in the pseudopotential version of the Hartreeâ€“Fockâ€“Slater-LCAO method. We confine ourselves to the chemisorption problem and use a finite representation for the substrate. As an illustration...