Mathscape and molecular integrals

DOI10.1016/J.JSC.2006.07.002zbMATH Open1151.92037OpenAlexW2018806666WikidataQ73883851 ScholiaQ73883851MaRDI QIDQ2457421FDOQ2457421

Authors Michael P. Barnett

Publication date 23 October 2007

Published in Journal of Symbolic Computation (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.jsc.2006.07.002

zbMATH Keywords

symbolic integrationcomputational chemistryfunctional compositionspecial functions of mathematical physicshigh level symbolic languagesmechanized proof procedures

Mathematics Subject Classification ID

Symbolic computation and algebraic computation (68W30) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Recommendations

• scientific article; zbMATH DE number 745270
• Calculating a class of integrals encountered in theoretical chemistry
• INTEGRAL EQUATION METHODS FOR MOLECULAR SCALE CALCULATIONS IN THE LIQUID PHASE
• scientific article; zbMATH DE number 956623
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• Mathematical and computational tools in theoretical chemistry
• Computing a molecule: A mathematical viewpoint
• Numerical integration for polyatomic systems
• Bessel, sine and cosine functions and extrapolation methods for computing molecular multi-center integrals
• scientific article; zbMATH DE number 44315

Cites work

• scientific article; zbMATH DE number 53712 (Why is no real title available?)
• scientific article; zbMATH DE number 486467 (Why is no real title available?)
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• scientific article; zbMATH DE number 3273551 (Why is no real title available?)
• scientific article; zbMATH DE number 3043865 (Why is no real title available?)
• Fast evaluation of molecular auxiliary functions \(A_{\alpha }\) and \(B_{n}\) by analytical relations
• Hierarchical addressing in symbolic computation
• Implicit rule formation in symbolic computation
• Modular chemical geometry and symbolic calculation
• Rational approximants to evaluate four-center electron repulsion integrals for \(1s\) hydrogen Slater type functions
• Summing \(P_ n(\cos \,\theta)/p(n)\) for certain polyonomials p(n)
• Symbolic computation of integrals by recurrence
• Symbolic programming language in molecular multicenter integral problem
• The Theorema Environment for Interactive Proof Development
• The termination of the afferent nerve fibre in the muscle spindle of the frog
• Use of symbolic algebra in the calculation of hyperspherical harmonics

Cited in

(5)

• Symbolic programming language in molecular multicenter integral problem
• The \texttt{MATHSCOUT} Mathematica package to postprocess the output of other scientific programs
• Calculation of three-center nuclear attraction integral over Slater type orbitals in molecular coordinate system using Löwdin \(\alpha \)-radial function and Guseinov's two-center charge density expansion formulae
• Modular chemical geometry and symbolic calculation
• scientific article; zbMATH DE number 2099359 (Why is no real title available?)

Describes a project that uses

Uses Software

• Mathematica
• mathscape

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