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Spin-orbit ab initio investigation of the photolysis of -, -, and -bromotoluene
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10.1063/1.2837464
/content/aip/journal/jcp/128/6/10.1063/1.2837464
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/6/10.1063/1.2837464

Figures

Image of FIG. 1.
FIG. 1.

Structure and labels of (a) , (b) , and (c) , along with the definition of the methyl rotation angle .

Image of FIG. 2.
FIG. 2.

The MS-CASPT2//CASSCF adiabatic (upper) and diabatic (lower) PECs along the bond distance of the ground and low-lying excited states of . The dashed lines are used for triplet states and the solid lines are for singlet states. The insets in the lower parts show the MS-CASPT2/CASSI-SO calculated PECs of 12 spin-orbit states composed of the lowest three singlet and three triplet spin-free states which lead to the ground-state products (the same to Figs. 3 and 4).

Image of FIG. 3.
FIG. 3.

The MS-CASPT2//CASSCF adiabatic (upper) and diabatic (lower) PECs along the bond distance of the ground and low-lying excited states of .

Image of FIG. 4.
FIG. 4.

The MS-CASPT2//CASSCF adiabatic (upper) and diabatic (lower) PECs along the bond distance of the ground and low-lying excited states of .

Tables

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Table I.

The CASSCF/ANO-VDZP optimized bond distances (in Å) of the ground and low-lying excited states of -, -, and (for atomic labels see Fig. 1).

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Table II.

The MS-CASPT2/ANO-VDZP calculated (in eV), values, and the transition characteristics of the low-lying excited states of -, -, and .

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Table III.

The CASSCF/ANO-VDZP optimized bond distances (in Å) of the surface crossings of -, -, and (for atomic labels see Fig. 1).

Generic image for table
Table IV.

Experimental results of photodissociation of BrPh and BrTs at 266 and .

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/content/aip/journal/jcp/128/6/10.1063/1.2837464
2008-02-11
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Spin-orbit ab initio investigation of the photolysis of o-, m-, and p-bromotoluene
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/6/10.1063/1.2837464
10.1063/1.2837464
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