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photolysis of by using cavity ring-down absorption spectroscopy: molecular elimination at room temperature
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10.1063/1.2218514
/content/aip/journal/jcp/125/13/10.1063/1.2218514
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/13/10.1063/1.2218514

Figures

Image of FIG. 1.
FIG. 1.

The CRDS spectra for obtained from photolysis of at pressure of (a) without use of photolyzing laser, and (b) with use of photolyzing laser.

Image of FIG. 2.
FIG. 2.

The CRDS spectra for obtained from photolysis of at pressure of (a) without use of photolyzing laser, and (b) with use of photolyzing laser.

Image of FIG. 3.
FIG. 3.

Line intensity of rotation at vs the incident laser energy. The origin point is taken into account for the linear regression fit. The same plot with corresponding number density of against the absorbed photon density yields a slope, indicative of the quantum yield for the channel of molecular elimination.

Image of FIG. 4.
FIG. 4.

Line intensity of rotation at vs the pressure from .

Image of FIG. 5.
FIG. 5.

TOF mass spectra of fragmentation upon irradiation of laser wavelengths at (a) (/pulse) and (b) (/pulse).

Image of FIG. 6.
FIG. 6.

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 B3LYP/6-311G(d,p) zero-point energy corrections. The energies in parenthesis are obtained at level of B3LYP/6-311G(d,p). The vertical energies of and are computed with the Davidson-corrected multireference CI/cc-pVTZ at optimized ground state geometry.

Image of FIG. 7.
FIG. 7.

The B3LYP/6-311G(d,p) 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 parenthesis, the length in angstrom, and the angle in degree.

Image of FIG. 8.
FIG. 8.

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. 9.
FIG. 9.

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 B3LYP/6-311G(d,p) optimized geometries for the and Br dissociation channels on the adiabatic singlet ground state potential energy surface of .

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/content/aip/journal/jcp/125/13/10.1063/1.2218514
2006-10-05
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: 248nm photolysis of CH2Br2 by using cavity ring-down absorption spectroscopy: Br2 molecular elimination at room temperature
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/13/10.1063/1.2218514
10.1063/1.2218514
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