University of Chicago Laboratory of Molecular Structure and Spectra Technical Report: 1952-1953, Part 2 Page: XIV
xxiv, 359 p. : diagrams, graphs, ill. ; 28 cm.View a full description of this report.
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PROGRESS REPORT ON THE INVESTIGATION OF INTEGRALS BETWEEN SLATER ATOMIC
ORBITALS AND THEIR APPLICATION IN MOLECULAR CALCULATIONS
1. Coulomb Integrals
The 28 Coulomb integrals between the ten basic charge distributions1 arising from
Slater orbitals with quantum numbers 1 and 2 have been evaluated for the argument
values:
P = 0.(0.02) 10.0 , T = -0.9(0.1) 0.9
The calculations were directed by Assistant Professor C. C. J. Roothaan and were
carried out on IBM punched-card machines at Iowa State College, Ames, Iowa, after
certain auxiliary functions had been previously computed by hand. The information is
at present stored on punched cards. Aside from a simple factor, each of the 48 conven-
tional Coulomb integrals is a linear combination with simple numerical coefficients of
at most five basic Coulomb integrals; in 27 cases the linear combination comprises only
one term (see reference 1, Eq. (30)). The computation of all required linear combina-
tions is planned for the near future.
It is intended to have tables printed from punched cards by a card-governed elec-
trical typewriter as soon as feasible at the Watson Laboratory of the IBM Corporation
in New York. Such tables should provide a fair copy for photolithographic reproduction
in form of a separate volume in the series of TECHNICAL REPORTS issued by this Labora-
tory.
2. Exchange Integrals
Numerical investigations of the Exchange integrals under the direction of Dr. K.
Ruedenberg were carried out by Mr. Tracy Kinyon, full-time computer, and by Mr. Walter
Jaunzemis, part-time student computer, beginning in April,1952. The possible use of
large-scale electronic digital computers was studied with the assistance of Mr. Philip
Merryman, Research Aid for electronic computing. The investigations had a three-fold
objective:
(1) to test the feasibility of the proposed method2 and to study the
1See C. C. J. Roothaan, J. Chem. Phys. 19, 1445 (1951).
2K. Ruedenberg, J. Chem. Phys. 19, 1459 (1951).xiv
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University of Chicago. Laboratory of Molecular Structure and Spectra. University of Chicago Laboratory of Molecular Structure and Spectra Technical Report: 1952-1953, Part 2, report, 1953~; Chicago, Illinois. (https://digital.library.unt.edu/ark:/67531/metadc228353/m1/16/: accessed July 16, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT Libraries Government Documents Department.