Evaluation of Hylleraas-CI atomic integrals by integration over the coordinates of one electron. II. Four-electron integrals

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作者
María Belén Ruiz
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[1] Friedrich-Alexander-University Erlangen-Nürnberg,Department of Theoretical Chemistry
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Hylleraas-CI; Interelectronic distance; Four-electron integrals;
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摘要
An alternative procedure to the classical method for evaluating the four-electron Hylleraas-CI integrals is given. The method consists of direct integration over the r12 coordinate and integration over the coordinates of one of the electrons, reducing the integrals to lower order. The method based on the earlier work of Calais and Löwdin and of Perkins is extended to the general angular case. In this way it is possible to solve all of the four-electron integrals appearing in the Hylleraas-CI method. The four-electron integrals are expanded in three-electron ones which are in turn expanded in two-electron integrals. Finally the two-electron integrals are expanded into two-electron auxiliary integrals which usually have one negative power. The use of three- and four-electron electron auxiliary integrals is avoided. Some special cases lead to one- and two-electron auxiliary integrals with negative powers which do not converge individually but do converge in combination with others. These relations and their solutions are presented, together with results of various kinds of integrals.
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页码:1322 / 1355
页数:33
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