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We introduce the localized pair model of electronic structure analysis and propose the two-electron reduced density matrix as an important interpretive tool in chemistry. Interelectronic probability distributions in position and momentum space are calculated for individual localized molecular orbita...
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We have calculated the differences between kinetic, nuclear attraction, and two-electron energies as well as the position intracules, P(u), for 56 molecules and 17 atoms contained in the G1 test set, using basis sets differing in their degree of polarization. The calculations were performed using an...
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The traditional techniques of transmission and attenuated total reflectance (ATR) spectroscopy for determining the optical constants of liquids are not practical or reliable for very strong absorption bands. Specular reflectance can be used in these cases, but for volatile liquids it is impossib...
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The probability density for the angle between the intracular (u) and extracular (R) coordinate vectors using both Hartree–Fock (HF) and explicitly correlated Kinoshita wave functions is presented. This angular density, A(θRu), and the angular-dependent intex density, X(R,u,θRu), are explored for...