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首页> 外文期刊>journal of chemical physics >Matrix Elements ofz/r3and (3z2mdash;r2)/r5in a Slater Basis for Linear Systems
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Matrix Elements ofz/r3and (3z2mdash;r2)/r5in a Slater Basis for Linear Systems

机译:Matrix Elements ofz/r3and (3z2mdash;r2)/r5in a Slater Basis for Linear Systems

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摘要

Methods are given, which are adequate for computation of all matrix elements of the operatorsz/r3and (3z2mdash;r2)/r5in a Slater basis set for linear systems with an arbitrary number of nuclei. The onehyphen;center integrals are evaluated analytically. The remainder are evaluated using a twohyphen;dimensional numerical quadrature after having modified the integrand to remove any infinities in those cases where they occur. With reasonable grids, these procedures are adequate for the evaluation of the force on, and the electric field gradient at, the nuclei in linear systems with an accuracy of four to five decimal places (in atomic units). This is all that is, in general, justified by the accuracy of the wavefunction.

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