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- W2091738287 abstract "High-resolution ultra-soft X-ray emission spectra of some phosphorus compounds were measured. Calculations by the SCF-Xα-SW method were used for analysis of experimental data. A satisfactory agreement of theoretical and experimental results was ensured only for calculations in spd-basis. This conclusion is true for compounds of four-coordinated phosphorus (PO43−, OP(CH3)3, SP(CH3)3, SP(OCH3)3). For PH3, P(CH3)3 and P(OCH3)3 the extension of the basis does not lead to sufficient improvement in the simulated spectra. The quality of the calculations was estimated by comparing the distribution of P 3s, P 3d populations on the valent MO of molecular ions (hole in P 2p level) and to intensities of PL2,3 spectral bands. Satisfactory agreement of experimental and theoretical data obtained allowed us to estimate a degree of 3d orbital participance in construction of chemical bonds for neutral molecules containing phosphorus atoms with various coordination numbers." @default.
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- W2091738287 date "1996-04-01" @default.
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- W2091738287 title "SCF-Xα-SW and X-ray emission study of the electronic structure of some phosphorus compounds" @default.
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- W2091738287 doi "https://doi.org/10.1016/0368-2048(95)02550-2" @default.
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