The results of a semiempirical molecular orbital calculation on the ions SO4−, SO42−, S2O3−, S2O32−, S2O33− are reported and discussed.
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C. J. Ballhausen and H. B. Gray, Molecular Orbital Theory (W. A. Benjamin, Inc., New York, 1964).
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The overlap integrals were calculated using the available master formulas.13–17 In these references there are a few errors which have been corrected in later publications: Ref. 13 errata in Ref. 7, p. 269; Ref. 16 errata in Ref. 17, p. 231. In addition there is an error in Ref. 14; in the integral the first term in the square bracket should read the numerical results in Table VII of this paper, however, are correct. The master formula for has not been reported earlier; it is .
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J. Miller, J. M. Gerhauser, and F. A. Matsen, Quantum Chemistry Integrals (Texas University Press, Austin, Tex., 1958), p. B‐1.
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© 1966 American Institute of Physics.
1966
American Institute of Physics
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