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An ab initio investigation of the mechanisms of photodissociation in bromobenzene and iodobenzene
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10.1063/1.3236845
/content/aip/journal/jcp/131/12/10.1063/1.3236845
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/12/10.1063/1.3236845

Figures

Image of FIG. 1.
FIG. 1.

Molecular structure and atomic labels of XPh .

Image of FIG. 2.
FIG. 2.

The MS-CASPT2//CASSCF calculated diabatic PECs of the SOF states (a) and the MS-CASPT2/CASSI-SO calculated diabatic PECs of the SOC states (b) along the Br–C bond distance of the ground and low-lying excited states of BrPh.

Image of FIG. 3.
FIG. 3.

The MS-CASPT2//CASSCF calculated diabatic PECs of the SOF states (a) and the MS-CASPT2/CASSI-SO calculated diabatic PECs of the SOC states (b) along the I–C bond distance of the ground and low-lying excited states of IPh.

Tables

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Table I.

The main bond distances (in Å) of the states of BrPh and IPh (for atomic labels see Fig. 1).

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Table II.

The (in eV), values, and the transition characteristics of the excited states of BrPh and IPh.

Generic image for table
Table III.

The MS-CASPT2//CASSI-SO calculated (in eV), values (larger than ), and compositions of the low-lying SOC states of BrPh and IPh.

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Table IV.

CASSCF/ANO-VDZP optimized geometries (in Å) of the excited states and crossing points of BrPh and IPh.

Generic image for table
Table V.

Summary of the experimental determined dissociation channels in the photolysis of BrPh and IPh at 266 nm (Ref. 8: is the anisotropy parameter and is the relative quantum yields).

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/content/aip/journal/jcp/131/12/10.1063/1.3236845
2009-09-23
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: An ab initio investigation of the mechanisms of photodissociation in bromobenzene and iodobenzene
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/12/10.1063/1.3236845
10.1063/1.3236845
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