Compact formulae for three-center nuclear attraction integrals over exponential type functions

DOI10.1007/s10910-022-01362-7zbMath1498.81142arXiv1905.13537WikidataQ114225646 ScholiaQ114225646MaRDI QIDQ2157587

Richard Mikael Slevinsky, Hassan Safouhi

Publication date: 22 July 2022

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

Full work available at URL: https://arxiv.org/abs/1905.13537

zbMATH Keywords

molecular structure calculations; Bessel functions; molecular integrals; exponential type functions; three-center nuclear attraction integrals

Mathematics Subject Classification ID

22E27: Representations of nilpotent and solvable Lie groups (special orbital integrals, non-type I representations, etc.)

33C10: Bessel and Airy functions, cylinder functions, ({}_0F_1)

81V55: Molecular physics

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

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Cites Work

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• A comparative study of numerical steepest descent, extrapolation, and sequence transformation methods in computing semi-infinite integrals
• Integrals of the paramagnetic contribution in the relativistic calculation of the shielding tensor
• Computation of infinite integrals involving Bessel functions of arbitrary order by the \(\overline{D}\)-transformation
• Bessel, sine and cosine functions and extrapolation methods for computing molecular multi-center integrals
• An algorithm for a special case of a generalization of the Richardson extrapolation process
• Two new classes of nonlinear transformations for accelerating the convergence of infinite integrals and series
• Extrapolation methods theory and practice
• Fast evaluation of Gaunt coefficients: Recursive approach
• On quadrature methods for highly oscillatory integrals and their implementation
• The properties of sine, spherical Bessel and reduced Bessel functions for improving convergence of semi-infinite very oscillatory integrals: the evaluation of three-centre nuclear attraction integrals overBfunctions
• On the eigenfunctions of many-particle systems in quantum mechanics
• On the Evaluation of Highly Oscillatory Integrals by Analytic Continuation
• Efficient evaluation of the Fourier transform over products of Slater-type orbitals on different centers
• One- and two-center ETF-integrals of first order in relativistic calculation of NMR parameters
• A New Method for Approximating Improper Integrals
• Generating Functions for Spherical Harmonics Part I: Three-Dimensional Harmonics
• Practical Extrapolation Methods
• Fast evaluation of the Gaunt coefficients
• Development of non-linear transformations for improving convergence of sequences
• Two-Center Expansion for the Powers of the Distance Between Two Points
• Efficient quadrature of highly oscillatory integrals using derivatives
• Moment-free numerical integration of highly oscillatory functions
• Expansions in Spherical Harmonics. IV. Integral Form of the Radial Dependence
• Nonlinear Transformations Related to the Evaluation of Improper Integrals. I
• Upon A Second Confluent Form of the Ɛ-Algorithm
• Three-Dimensional Addition Theorem for Arbitrary Functions Involving Expansions in Spherical Harmonics
• Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system
• Electronic wave functions II. A calculation for the ground state of the beryllium atom