Sentence examples for electron basis from inspiring English sources

Chemisorption of halogen atoms and halogenide ions on model Cu7 clusters has been investigated at the ab initio Hartree-Fock level using an all electron basis set for copper and electron core potentials (ECP) for halogen atoms.

The SCC-DFTB utilizes the Kohn-Sham orbitals with the optimized linear combination of atomic orbitals (LCAO) Slater-type valence electron basis set.

48– 51 Triple-ζ and double-ζ all electron basis sets, as proposed by Ahlrichs et al., were used for the metal ions and for the rest of atoms, respectively.

This is much more significant than any dependence on the number of one-electron basis functions.

The all-electron basis set of the TZP type, as included in the ADF2006 program, was used for all atoms.

with ϕ i A (r) and γ i (σ i ) being nonorthogonal and unnormalized one-electron basis functions and spin orbital functions, respectively.

where the elements S ij AB are the overlap integrals between the one-electron basis functions, i.e., S ij AB = ∫ d r ϕ i A * r ϕ j B r. (12).

This paper demonstrates how the all-electron basis set limit of DFT-GGA and DFT-hybrid total energies for multiatom systems can be reached by a multiresolution wavelet approach and how different standard basis sets in the electronic structure community compare.

All-electron basis sets were employed for boron 52 and oxygen atoms.

Rates of O2 and NO3− reduction were correlated and, on an electron milliequivalent basis, denitrification rates tended to exceed O2 reduction rates.

A non-auroral D-region model based on rocket-borne wave propagation data only, together with the results during undisturbed conditions from a similar analysis from high latitudes provides the electron density basis from which NO densities are inferred.