Efficient algorithm for two-center Coulomb and exchange integrals of electronic prolate spheroidal orbitals
TL;DR: A fast algorithm to calculate Coulomb/exchange integrals of prolate spheroidal electronic orbitals, which are the exact solutions of the single-electron, two-center Schrodinger equation for diatomic molecules is presented.
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About: This article is published in Journal of Computational Physics. The article was published on 01 Jun 2012. and is currently open access. The article focuses on the topics: Prolate spheroidal coordinates & Coulomb.
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Citations
Quasicrossings of potential curves in the two-Coulomb-center problem
TL;DR: In this article, the quasiclassical expression for the exchange interaction ΔE of potential curves at the points of their quasicsrossing is found by means of the combined approach for solving the quantum mechanical two-Coulomb-center Z1eZ2 problem.
4
On the two-center exchange integrals
K. Rudenberg
- 30 Sep 1951
TL;DR: The recurrence method of computing the complicated auxillary functions in the expression for 2-center exchange integrals is described.
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H2+ in a Lattice of Cavities: Ammonia-Like Splitting of the Lowest Level
TL;DR: In this article, it was shown that reconstruction of the low-lying energy levels of the NH3 ion under conditions of confinement in a given spatial volume is substantially more significant as compared to the confinement by simple potential barrier.
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Properties of One- and Two-Center Coulomb Integrals over Slater Type Orbitals
TL;DR: In this paper , two-electron one-and two-center Coulomb integrals with the same and different screening parameters are investigated numerically in the real Slater type orbital (STO) basis using Fourier transform method.
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Gerhard Herzberg,J. W. T. Spinks +1 more
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