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A generalized electron-pair density function for atoms

2001
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Journal of Chemical Physics
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For many-electron atoms, we discuss a generalized electron-pair density function g(q;a,b) that represents the probability density function for the magnitude ͉ar i ϩbr j ͉ of the two-electron vector ar i ϩbr j to be q, where a and b are real-valued parameters. It is pointed out that the function g(q;a,b) connects smoothly the single-electron density (r), the electron-pair intracule ͑relative motion͒ density h(r 12 ), and the electron-pair extracule ͑center-of-mass motion͒ density d(R). Moreover,

doi:10.1063/1.1328750
fatcat:jjfhquqevffizeziqsr6fu2xz4