Journal ArticleDOI
A finite-difference Newton-Raphson solution of the two-center electronic Schrödinger equation
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TLDR
In this article, an alternative approach to the solution of the two-center electronic Schrodinger equation involving a finite-difference Newton-Raphson algorithm is described, where the usual separation in confocal elliptical coordinates is employed leading to two coupled one-dimensional differential equations with split boundary conditions.About:
This article is published in Journal of Computational Physics.The article was published on 1974-11-01. It has received 9 citations till now. The article focuses on the topics: Boundary value problem & Differential equation.read more
Citations
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Journal ArticleDOI
The Killingbeck method for the one-electron two-centre problem
G Hadinger,M Aubert-Frecon +1 more
TL;DR: In this article, a simple process is proposed to solve the one-electron two-fixed-centre problem-shielded or not-when written as a pair of three-term recurrence relations, by use of a recent method from Killingbeck associated with Miller's algorithm.
Journal ArticleDOI
dftatom: A robust and general Schrödinger and Dirac solver for atomic structure calculations
TL;DR: An efficient, modular Fortran 95 implementation, dftatom, is provided as open source, including examples, tests, and wrappers for interface to other languages; wherein particular emphasis is placed on the independence (no global variables), reusability, and generality of the individual routines.
Journal ArticleDOI
Photoionisation cross section calculations of H 2 and H 2 + using numerical continuum wavefunctions
J A Richards,F P Larkins +1 more
TL;DR: In this paper, the angular distribution of photoelectrons for the hydrogen molecular ion ground state, up to an energy of 20 au have been calculated using a two-dimensional numerical treatment, and an exact one-electron treatment in spheroidal coordinates.
Journal ArticleDOI
Continuum wave functions for the two-center, one-electron system☆
J Rankin,W.R Thorson +1 more
TL;DR: In this article, the electronic wavefunctions for the one-electron two-center system have been calculated for nuclear charges Z B = 1.0, 1.5 ≤ Z A ≤ 2.0.
Journal ArticleDOI
Continuum wavefunctions for one-electron two-centre molecular ions from the Killingbeck - Miller method
TL;DR: In this paper, a simple process based on direct manipulations of recurrence relations and taking into account the asymptotic behaviour of linearly independent solutions is proposed to solve the problem of monoelectronic diatomic ions in the continuum by extending a method from Killingbeck associated with Miller's algorithm.
References
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Journal ArticleDOI
The Deferred Approach to the Limit. Part I. Single Lattice. Part II. Interpenetrating Lattices
TL;DR: In this article, the authors deal with central differences arranged in the simplest possible way, namely, that explained by the writer in the papers cited in the footnote, and so are the varieties of central-difference-process in which accuracy is gained by complicating the arithmetic at an early stage.
Journal ArticleDOI
Wave Functions of the Hydrogen Molecular Ion
TL;DR: In this paper, the 1s$\sigma \gg, 2s$ \g, 3d$\g, 4f$ \sigma ǫ, 2p$\pi \g), 3d€\g, 4f€ \g, 2p€ \pi \u, 4€ \u and 3d € \g$ \pi Ág, respectively.
Journal ArticleDOI
Electron Energy for H2+ in the Ground State
TL;DR: In this paper, the 1sσg state of the hydrogen molecular ion was investigated and the result was given as a table in which the electronic energy for a two-Coulomb center was given in seven decimal places for values of internuclear separation R up to 20 in steps of 0.05 a.u.
Journal ArticleDOI
Eigenparameters for the 1sσg and 2pσu Orbitals of H2
TL;DR: In this article, the 1sσg and 2pσu electronic orbitals of the hydrogen molecule ion were investigated and the appropriate parameters were tabulated for the internuclear separations R=1.0(0.5)30.0 a0.
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