Abstract
SOME time ago, Boys1 showed that the troublesome potential energy integrals which arise in the quantum mechanical treatment of molecular problems are easily evaluated when the electronic wave function is expressed in terms of Gaussian functions: (C k, a k j are constant vectors and r j is the position vector of the j th electron), and in terms of derivatives of such functions. The most complicated integrals can be reduced to expressions containing elementary functions and error functions (or derivatives of error functions).
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References
Boys, S. F., Proc. Roy. Soc., A, 200, 542 (1950).
Boys, S. F. (unpublished work).
Singer, K. (unpublished work).
Meckler, A., J. Chem. Phys., 21, 1750 (1953).
James, H. M., and Coolidge, A. S., J. Chem. Phys., 1, 825 (1933).
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LONGSTAFF, J., SINGER, K. Gaussian Wave Functions for the Hydrogen Molecule. Nature 186, 799–800 (1960). https://doi.org/10.1038/186799a0
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DOI: https://doi.org/10.1038/186799a0
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