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Closed Form of Infinite Series Used in Some Atomic Integrals Containing r_(12), r_(13), and r_(23)

McKoy, Vincent (1965) Closed Form of Infinite Series Used in Some Atomic Integrals Containing r_(12), r_(13), and r_(23). Journal of Chemical Physics, 42 (8). pp. 2959-2961. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:20151028-114740805

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Abstract

In an excellent scheme recently developed for evaluating the integral ∫f_1(r_1)f_2(r_2)f_3(r_3)g_1(r_(12))g_2(r_(23))g_3(r_(13))(dv) met in the calculation of correlated atomic wavefunctions, certain functions required in the computational scheme had to be evaluated by an infinite series expansion. As many as 40 terms may be needed in each of the three required infinite summations to get eight significant figures. We give a closed form expression for such functions avoiding all infinite sums. The new result is very compact and avoids the previous difficulty of numerical stability.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.1703269DOIArticle
http://scitation.aip.org/content/aip/journal/jcp/42/8/10.1063/1.1703269PublisherArticle
Alternate Title:Closed Form of Infinite Series Used in Some Atomic Integrals Containing r12, r13, and r23
Additional Information:© 1965 The American Institute of Physics. (Received 4 January 1965)
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Caltech Gates and Crellin Laboratories of Chemistry3202
Record Number:CaltechAUTHORS:20151028-114740805
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20151028-114740805
Official Citation:Closed Form of Infinite Series Used in Some Atomic Integrals Containing r12, r13, and r23 McKoy, Vincent, The Journal of Chemical Physics, 42, 2959-2961 (1965), DOI:http://dx.doi.org/10.1063/1.1703269
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:61678
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:28 Oct 2015 22:34
Last Modified:13 Feb 2019 18:04

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