University of Chicago Laboratory of Molecular Structure and Spectra Technical Report: 1952-1953, Part 2 Page: 179
xxiv, 359 p. : diagrams, graphs, ill. ; 28 cm.View a full description of this report.
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TWO-CENTER INTEGRALS. III
TABLE XI
THE ONE-ELECTRON INTEGRALS (Xa MI Xb) IN TERMS OF THE AUXILIARY FUNCTIONS Cap"Y6(a) Overlap Integrals
(lSalsb) =
(lsa 2Sb) =
(2sa12sb) =
(laI2P6b) =
(2sal2p6b) =
(2P6aI2P6b) =
(2pwTa 2Pub)__2v3/2C11000
(2/vN-)v3/2C12000
(2/3)v5/2C 000
2v3/2C 11010
11
(2/ ) v5/2C21010
2v5/2C 1110
5/2 C11001(b) Nuclear-Attraction Integrals
(lsal 1/ral lsb)
(Isla /ral2sb)
(2sa 1/ral sb)
(2sa 1/ra 2sb)
(lsall/raI2pb)
(2p6a 1/rallsb)
(2Sall /ra2pb)
(2pda 1/ra 12sb)
(2p6aI 1/raI2p6b)
(2p7ra 1/ra 2p7b )= -2avl/2C01000
= (2/)(avl1/2C02000
= -(2/)(av3/2C11o000
= (2/3)(a v3/2C12000
= 2Cav1/2C 010
= -2aV 3/2C01100
= (2/v) (av3/2C11010
(2/ )(av3/2 02100
= 2(a 3/2C0110
a 3/2C001
= (a C 1(c) Kinetic-Energy Integrals
(1saI -A1 lsb)
(lsaI -AI2sb)
(2Sai- 0I2sb)
(lsa l-2I2p6b)
(2sa1 -i 2p6b)
(2pa I -A 12pb )
(2P7a I -i 2Pb )_5a2 1/2(2C01000 -vC11 0 00
= (1/)(a2v1/2(2C12000-vC2 )
= -(1/3)a2v1/2(2C02000-vC12000+ C22000
= a21/2(2C0110-VCll110
= -(1/v)a2v1/2(2C01010_4vC11010+v2C21010
= a2v 3/2(4ClllO110-vC11110)
= (1/2)a2V3/2 (4Cl1001-vC0ll )179
I
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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/m1/71/: accessed July 16, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT Libraries Government Documents Department.