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molecular elimination in photolysis of by using cavity ring-down absorption spectroscopy
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10.1063/1.2426334
/content/aip/journal/jcp/126/3/10.1063/1.2426334
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/3/10.1063/1.2426334

Figures

Image of FIG. 1.
FIG. 1.

The CRDS spectra for obtained from photolysis of at pressure of .

Image of FIG. 2.
FIG. 2.

Line intensity of rotation at vs the incident laser energy. The origin point is taken into account for the linear regression fit.

Image of FIG. 3.
FIG. 3.

Line intensity of rotation at vs the pressure from .

Image of FIG. 4.
FIG. 4.

Ion images of the Br atoms photofragmented from at (a) 234 and (b) . The linearly polarized laser beam is along up and down directions.

Image of FIG. 5.
FIG. 5.

The and Br dissociation channels of , in which the energies in kJ/mol relative to are computed with CCSD(T)/cc-pVTZ level of theory with zero-point energy corrections. The energies in parentheses are obtained at the level of . The vertical energies of and are computed with Davidson-corrected multireference CI/cc-pVTZ at optimized ground state geometry.

Image of FIG. 6.
FIG. 6.

The optimized geometries of species along the and Br dissociation channels of on its adiabatic singlet ground state potential energy surface, in which the point group in parentheses, the length in angstrom, and the angle in degree.

Image of FIG. 7.
FIG. 7.

The potential energy curves of the ground state and the first state along the distance between C and the center of two Br atoms, in which the two C–Br bonds are elongated symmetrically. The multireference CI/cc-pVTZ is applied with Davidson correction for the calculations.

Image of FIG. 8.
FIG. 8.

Temperature dependence of the line intensity of the rotation at in photodissociation of at .

Tables

Generic image for table
Table I.

The calculated energies of the unrestricted optimized geometries for the and Br dissociation channels on the adiabatic singlet ground state potential energy surface of and the MRDCI/cc-pVTZ vertical energies with Davidson correction of and states.

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/content/aip/journal/jcp/126/3/10.1063/1.2426334
2007-01-19
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Br2 molecular elimination in 248nm photolysis of CHBr2Cl by using cavity ring-down absorption spectroscopy
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/3/10.1063/1.2426334
10.1063/1.2426334
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