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- W2063588904 abstract "One‐electron properties of LiH are calculated from Xα wave functions for a number of parameter sets by use of the charge‐partitioning method. To test the method, the results are compared with the Xα numerical quadrature values of Woodruff and Wolfsberg, with Hartree–Fock and CI results, and with experiment. The charge‐partitioning procedure is found to introduce errors on the order of those in the Xα wave function itself and to improve in accuracy with parameter variations that improve the Xα wave function. The variations of one‐electron properties as functions of the Xα parameters are studied; it is found that these variations can be interpreted in terms of a simple electronegativity picture. Implications of these results for calculations of one‐electron properties of polyatomics are discussed." @default.
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- W2063588904 date "1980-01-01" @default.
- W2063588904 modified "2023-10-17" @default.
- W2063588904 title "Calculation of one‐electron properties of LiH from<i>X</i>α multiple‐scattering wave functions" @default.
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- W2063588904 doi "https://doi.org/10.1063/1.438928" @default.
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