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- W2030605632 endingPage "4526" @default.
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- W2030605632 abstract "We have developed a new formalism to evaluate the gas-phase mobility of an ion based on elastic scattering on an electronic density isosurface (SEDI). In this method, the ion is represented by a surface of arbitrary shape defined as a set of points in space where the total electron density assumes a certain value. This value is the only adjustable parameter in the model. Conceptually, this treatment emulates the interaction between a drifting ion and the buffer gas atoms closer than the previously described methods, the exact hard spheres scattering (EHSS) model and trajectory calculations, where the scattering occurs in potentials centered on the nuclei. We have employed EHSS, trajectory calculations, and SEDI to compute the room temperature mobilities for low-energy isomers of Sin (n⩽20) cations and anions optimized by density functional theory (DFT) in the local density approximation and generalized gradient approximation. The results produced by SEDI are in excellent agreement with the measurements for both charge states, while other methods can fit the mobilities for cations only. Using SEDI, we have confirmed the structural differences between Sin+ and Sin− predicted by DFT calculations, including the major rearrangements for n=9, 15, 16, and 18. We have also assigned the multiple isomers observed in recent high-resolution mobility measurements for Sin+ with n=17–19, some of them to near-spherical cage-like geometries." @default.
- W2030605632 created "2016-06-24" @default.
- W2030605632 creator A5029979758 @default.
- W2030605632 creator A5037509867 @default.
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- W2030605632 creator A5069234338 @default.
- W2030605632 date "2000-03-08" @default.
- W2030605632 modified "2023-10-12" @default.
- W2030605632 title "Modeling ionic mobilities by scattering on electronic density isosurfaces: Application to silicon cluster anions" @default.
- W2030605632 cites W1503112454 @default.
- W2030605632 cites W1941572852 @default.
- W2030605632 cites W1964623241 @default.
- W2030605632 cites W1968611706 @default.
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- W2030605632 cites W1971951303 @default.
- W2030605632 cites W1972471967 @default.
- W2030605632 cites W1974171629 @default.
- W2030605632 cites W1977746091 @default.
- W2030605632 cites W1977959367 @default.
- W2030605632 cites W1982637067 @default.
- W2030605632 cites W1986547820 @default.
- W2030605632 cites W1986690428 @default.
- W2030605632 cites W1987488388 @default.
- W2030605632 cites W1996266011 @default.
- W2030605632 cites W1998981634 @default.
- W2030605632 cites W2001021392 @default.
- W2030605632 cites W2002157308 @default.
- W2030605632 cites W2005919833 @default.
- W2030605632 cites W2012263574 @default.
- W2030605632 cites W2013433071 @default.
- W2030605632 cites W2017999737 @default.
- W2030605632 cites W2022472393 @default.
- W2030605632 cites W2024741636 @default.
- W2030605632 cites W2029705511 @default.
- W2030605632 cites W2030964999 @default.
- W2030605632 cites W2032370868 @default.
- W2030605632 cites W2033016353 @default.
- W2030605632 cites W2033579155 @default.
- W2030605632 cites W2034260747 @default.
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- W2030605632 cites W2038139292 @default.
- W2030605632 cites W2038953925 @default.
- W2030605632 cites W2041261920 @default.
- W2030605632 cites W2042168987 @default.
- W2030605632 cites W2046001409 @default.
- W2030605632 cites W2046325281 @default.
- W2030605632 cites W2046532965 @default.
- W2030605632 cites W2046639759 @default.
- W2030605632 cites W2046816688 @default.
- W2030605632 cites W2047572179 @default.
- W2030605632 cites W2058217390 @default.
- W2030605632 cites W2067170703 @default.
- W2030605632 cites W2069496010 @default.
- W2030605632 cites W2070556492 @default.
- W2030605632 cites W2072357350 @default.
- W2030605632 cites W2072909190 @default.
- W2030605632 cites W2075515178 @default.
- W2030605632 cites W2075572073 @default.
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- W2030605632 cites W2080241212 @default.
- W2030605632 cites W2081409618 @default.
- W2030605632 cites W2082278687 @default.
- W2030605632 cites W2083436035 @default.
- W2030605632 cites W2084824373 @default.
- W2030605632 cites W2085575020 @default.
- W2030605632 cites W2086418494 @default.
- W2030605632 cites W2086985508 @default.
- W2030605632 cites W2087941900 @default.
- W2030605632 cites W2088539680 @default.
- W2030605632 cites W2088705730 @default.
- W2030605632 cites W2089341531 @default.
- W2030605632 cites W2091474459 @default.
- W2030605632 cites W2095583720 @default.
- W2030605632 cites W2112763744 @default.
- W2030605632 cites W2145379616 @default.
- W2030605632 cites W2156681407 @default.
- W2030605632 cites W2230658567 @default.
- W2030605632 cites W2322215049 @default.
- W2030605632 cites W2326232872 @default.
- W2030605632 cites W2950050810 @default.
- W2030605632 cites W2950072912 @default.
- W2030605632 cites W2950384076 @default.
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- W2030605632 doi "https://doi.org/10.1063/1.481042" @default.
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