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| Author(s) Awadh N. Tripathi, Hartmut L. Schmider, Vedene H. Smith, Jr. |
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| Title Directional Compton profiles and reciprocal form factors for the isoelectronic hydrides PH3, H2S and HCl |
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| Publication Name Journal of Physics B: Atomic, Molecular and Optical Physics |
Publication Type Journal |
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| Volume 36 |
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Pages 4581–4593 |
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Publication Year 2003 |
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| Abstract Isotropic and directional Compton profiles (J (q)) and reciprocal form factors (B(s)), as well as momentum densities and various momentum expectation values, were evaluated for the 18-electron hydrides PH3, H2S andHCl in their ground states, as well as for the argon atom. Density functional theory, Møller–Plesset and configuration interaction wavefunctions were employed for this purpose. Components of the J (q) and B(s) were obtained for several directions relevant to the molecular structure of these molecules. Results were obtained using a configuration interaction wavefunction with singles and doubles, and analysed by means of difference curves with the corresponding isotropic and self-consistent field results. |
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| Website http:// |
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