Detailed derivation of Gaussian orbital based matrix elements in electron structure calculations.

EUROPEAN JOURNAL OF PHYSICS(2010)

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摘要
A detailed derivation of analytic solutions is presented for overlap, kinetic, nuclear attraction and electron repulsion integrals involving Cartesian Gaussian-type orbitals. It is demonstrated how s-type orbitals can be used to evaluate integrals with higher angular momentum via the properties of Hermite polynomials and differentiation with respect to non-integration variables.
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关键词
molecular structure,theoretical chemistry,angular momentum,calculus,kinetics,analytic solution,hermite polynomial,computation,physics
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