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A dynamical (e,2e) investigation of the structurally related cyclic ethers tetrahydrofuran, tetrahydropyran, and 1,4-dioxane
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10.1063/1.4813237
/content/aip/journal/jcp/139/3/10.1063/1.4813237
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/3/10.1063/1.4813237
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The structure of the cyclic ethers: (a) tetrahydrofuran, (b) tetrahydropyran, and (c) 1,4-dioxane.

Image of FIG. 2.
FIG. 2.

Electron momentum profile and spatial representation of the HOMO for each cyclic ether. (a) 9b (···), 12a′ (– –), and the conformational average of the 9b + 12a′ (—) orbitals of THF; (b) 15a′ orbital of THP; (c) 8a orbital of 1,4-dioxane. See text for further details.

Image of FIG. 3.
FIG. 3.

Measured binding energy spectra (●) for (a) THF, (b) THP, and (c) 1,4-dioxane. Also shown are the spectral deconvolutions of the measured spectra into contributions from each orbital feature (– –) and their sum (—). See text for further details.

Image of FIG. 4.
FIG. 4.

Triple differential cross sections for the electron-impact ionization of the HOMOs of (a) THF (conformational average of the 9b + 12a′), (b) THP (15a′), and (c) 1,4-dioxane (8a) with E = 250 eV and E = 20 eV. Measured experimental data (●). The M3DW calculation results (—) are also presented for each orbital or conformational average of contributing orbitals. Additionally shown are the TDCS contributions from the 9b (– –) and 12a′ (·····) orbitals of THF, after being weighted by their respective conformer populations. See text for further details.

Image of FIG. 5.
FIG. 5.

Electron momentum profiles for the 9b + 12a′ orbitals of THF (—), the 15a′ orbital of THP (···), and the 8a orbital of 1,4-dioxane (– –), now plotted on the one graph. See text for further details.

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/content/aip/journal/jcp/139/3/10.1063/1.4813237
2013-07-17
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A dynamical (e,2e) investigation of the structurally related cyclic ethers tetrahydrofuran, tetrahydropyran, and 1,4-dioxane
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/3/10.1063/1.4813237
10.1063/1.4813237
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