Journal ArticleDOI
Reduced basis set expansions for the silver ion orbitals
M. Synek,F. Schmitz +1 more
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In this paper, an analytical expansion for the orbital wave functions of Ag + is presented, with short and easily manageable basis sets, and a suggestion for improving future minimum set calculations for heavy atoms.About:
This article is published in Physics Letters A.The article was published on 1968-08-12. It has received 8 citations till now. The article focuses on the topics: STO-nG basis sets & Basis set.read more
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Determination of the Adsorption Site by Low-Energy Electron Diffraction for Iodine on Silver (111)
TL;DR: The position of the adsorbed atoms within the unit cell of the surface layer has been determined by comparison of the measured curves of intensity versus energy of several low-energy electron diffraction spots with dynamical model calculations as mentioned in this paper.
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Self‐Consistent‐Field Study of the Series XeFn, n = 2, 4, 6
TL;DR: In this article, an ab initio selfconsistent field computation has been performed on the series XeF2, XeEF4, and XeFE6 in a basis of contracted Gaussian functions.
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Electronic Structure of the Silver (1+)—Ethylene Complex
TL;DR: In this paper, the electronic structure of the silver (1+)-ethylene complex has been calculated using the nonempirical selfconsistent field theory in an extended Gaussian orbital basis set and in a top-complex geometry corresponding to Dewar's original two-way donor-acceptor model.
Journal ArticleDOI
Outer Shell Overlap Integrals for Some Silver Halide Crystals
M. R. Hayns,J. L. Calais +1 more
TL;DR: In this paper, the outer shell overlap matrix elements involving ns, npσ, npπ, nsπ, ndσ, nndπ, and ndδ orbitals have been calculated for the three NaCl structured silver halides AgF, AgCl, and AgBr.
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An electron statistical vacancy model for the noble metals
J A Schweitz,O Vingsbo +1 more
TL;DR: In this paper, an atomistic monovacancy model specially designed for variational calculations is presented for an FCC metal crystal, where the total electron distribution is given as a superposition of several, differently centred, spherically symmetrical densities.
References
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Atomic Screening Constants from SCF Functions. II. Atoms with 37 to 86 Electrons
TL;DR: In this article, minimal basis set atomic functions for ground state atoms from Rb(Z=37) to Rn(Z =86) are presented, in order to obtain systematic data for the screening constants and atomic radii following the work initiated by Slater.
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Approximate Analytical Wavefunctions for Xe and Rn
Miroslav Synek,George E. Stungis +1 more
TL;DR: In this article, approximate analytical wavefunctions for the atoms Xe and Rn were calculated for orientational calculations using the Hartree-Fock total energies, and the virial theorem and the SCF thresholds were quite satisfactory.
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Approximate analytical wave functions for Pr 3
M. Synek,L. Corsiglia +1 more
TL;DR: In this paper, the analytical self-consistent field wave functions were calculated for Pr 3+ for the purpose of combining the minimum and the saturated basis set approximations, and all the orbital exponents were optimized.