Integrals of the paramagnetic contribution in the relativistic calculation of the shielding tensor

DOI10.1007/S10910-010-9695-1MaRDI QIDQ609583zbMATHOpenAlexFDO

Authors Hassan Safouhi

Publication date 1 December 2010

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/s10910-010-9695-1

zbMATH Keywords

numerical integrationnonlinear transformationsquantum chemistryextrapolation methodsFourier integral transformationsmagnetic properties of moleculesnuclear shielding tensor

Mathematics Subject Classification ID

Molecular physics (81V55) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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Cites work

• scientific article; zbMATH DE number 3273551 (Why is no real title available?)
• scientific article; zbMATH DE number 3021634 (Why is no real title available?)
• A New Method for Approximating Improper Integrals
• An extremely efficient and rapid algorithm for numerical evaluation of three-centre nuclear attraction integrals over Slater-type functions
• Analytic Atomic Wave Functions
• Efficient evaluation of the Fourier transform over products of Slater-type orbitals on different centers
• Extrapolation Methods for Oscillatory Infinite Integrals
• New representations for the spherical tensor gradient and the spherical delta function
• The Fourier transform method and the \(S\overline D\) approach for the analytical and numerical treatment of multicenter overlap-like quantum similarity integrals
• The properties of sine, spherical Bessel and reduced Bessel function for improving convergence of semi-infinite very oscillatory integrals: The evaluation of three-centre nuclear attraction integrals over \(B\) functions

Cited in

(5)

• One- and two-center ETF-integrals of first order in relativistic calculation of NMR parameters
• Compact formulae for three-center nuclear attraction integrals over exponential type functions
• Nonholonomic dynamics of second order and the Heisenberg spinning particle
• On the mathematical nature of Guseinov's rearranged one-range addition theorems for Slater-type functions
• One-center nonrelativistic integrals of second order for the NMR shielding tensor

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