Mathscape and molecular integrals

DOI10.1016/j.jsc.2006.07.002zbMath1151.92037OpenAlexW2018806666WikidataQ73883851 ScholiaQ73883851MaRDI QIDQ2457421

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)

Related Items (1)

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

Uses Software

• Mathematica
• mathscape

Cites Work

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• Fast evaluation of molecular auxiliary functions \(A_{\alpha }\) and \(B_{n}\) by analytical relations
• Summing \(P_ n(\cos \,\theta)/p(n)\) for certain polyonomials p(n)
• Implicit rule formation in symbolic computation
• Hierarchical addressing in symbolic computation
• Rational approximants to evaluate four-center electron repulsion integrals for \(1s\) hydrogen Slater type functions
• Symbolic programming language in molecular multicenter integral problem
• Use of symbolic algebra in the calculation of hyperspherical harmonics
• Modular chemical geometry and symbolic calculation
• Symbolic computation of integrals by recurrence
• The Theorema Environment for Interactive Proof Development
• The termination of the afferent nerve fibre in the muscle spindle of the frog

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