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Experimental and computational study of the HXeI⋯HY complexes (Y = Br and I)
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10.1063/1.4794309
/content/aip/journal/jcp/138/10/10.1063/1.4794309
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/10/10.1063/1.4794309

Figures

Image of FIG. 1.
FIG. 1.

Structures of the HXeI⋯HY complexes (Y = Br and I). The structural parameters at the MP2(full)/def2-TZVPPD and CCSD(T)/def2-TZVPPD levels of theory are given in Table III .

Image of FIG. 2.
FIG. 2.

FTIR spectra of HI/Xe (1/600 and 1/3000) matrices measured after deposition. The upper spectrum was measured at 3 K and the lower spectrum at 10 K.

Image of FIG. 3.
FIG. 3.

FTIR spectra of HI/Xe (1/600 and 1/3000) matrices showing the results of photolysis at 193 nm followed by annealing at 60 K. The absorbances of HXeI monomer are scaled to 1.0. The upper spectrum was measured at 3 K and the lower spectrum at 10 K.

Image of FIG. 4.
FIG. 4.

FTIR spectra of HI/HBr/Xe (1/1/600, 1/0/600, and 1/0/3000) matrices measured after deposition. The mixed trimer (tentative assignment), (HBr2)HI or HBr(HI)2, band is marked as T. The top and middle spectra were measured at 3 K and the bottom spectrum at 10 K.

Image of FIG. 5.
FIG. 5.

FTIR spectra of HI/HBr/Xe (1/1/600 and 1/0/3000) matrices showing the results of photolysis at 193 nm followed by annealing at 60 K (top and middle spectra) and subsequent UV photolysis by a low-pressure mercury lamp (bottom spectrum). The top spectrum was measured at 10 K and the middle and bottom spectra at 3 K.

Image of FIG. 6.
FIG. 6.

Time dependences of the integrated absorptions under broadband IR radiation: (a) the HXeI and HXeI⋯HI bands and (b) the HXeI⋯HBr bands. The lines show single exponential fits.

Image of FIG. 7.
FIG. 7.

Lifetimes of the HXeI⋯HY complexes under broadband IR irradiation as a function of the blue shifts of the H−Xe stretching mode.

Tables

Generic image for table
Table I.

Partial atomic charges (in elementary charges) for the HXeI⋯HI and HXeI⋯HBr complexes calculated at the CCSD/def2-TZVPPD//CCSD(T)/def2-TZVPPD level of theory.

Generic image for table
Table II.

BSSE corrected interaction energies E int CP (in kcal mol−1) of the HXeI⋯HI and HXeI⋯HBr complexes calculated at the CCSD(T)/def2-TZVPPD and MP2(full)/def2-TZVPPD levels of theory.

Generic image for table
Table III.

Geometrical parameters for the HXeI⋯HY (Y = Br and I) complexes optimized at the MP2(full)/def2-TZVPPD and CCSD(T)/def2-TZVPPD levels of theory. a

Generic image for table
Table IV.

Computational monomer-to-complex frequency shifts (cm−1) of the H−Xe and HY stretching modes of the HXeI⋯HI and HXeI⋯HBr complexes calculated at the CCSD(T)/def2-TZVPPD and MP2(full)/def2-TZVPPD levels of theory. a

Generic image for table
Table V.

IR absorptions and assignments of HXeI monomer and its complexes in a xenon matrix.

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/content/aip/journal/jcp/138/10/10.1063/1.4794309
2013-03-13
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Experimental and computational study of the HXeI⋯HY complexes (Y = Br and I)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/10/10.1063/1.4794309
10.1063/1.4794309
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