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Spin-orbit ab initio investigation of photolysis of -, -, and -iodotoluene
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10.1063/1.3290952
/content/aip/journal/jcp/132/1/10.1063/1.3290952
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/1/10.1063/1.3290952

Figures

Image of FIG. 1.
FIG. 1.

Structure and labels of (a) , (b) , and (c) along with the definition of the methyl rotation angel (dihedral angle H8–C7–C1–C6).

Image of FIG. 2.
FIG. 2.

The B3LYP calculated PECs of the methyl rotation of , , and .

Image of FIG. 3.
FIG. 3.

The (a) diabatic and the (b) MS-CASPT2/CASSI-SO calculated SOC 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 top parts show the SOC PECs responsible for the photodissociation channels (the same with Figs. 4 and 5).

Image of FIG. 4.
FIG. 4.

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

Image of FIG. 5.
FIG. 5.

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

Tables

Generic image for table
Table I.

Summary of the experimental determined dissociation channels in the photolysis of ITs at 266 and 304 nm (in parentheses) (Ref. 20, is the anisotropy parameter, is the dissociation time).

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Table II.

CASSCF/ANO-VDZP optimized geometries (in angstrom) of the ground and excited states of -, -, and (for labels, see Fig. 1).

Generic image for table
Table III.

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 IV.

The calculated (in eV), values, and compositions of the low-lying spin-coupled states of -, -, and .

Generic image for table
Table V.

CASSCF/ANO-VDZP optimized geometries (in angstrom) of the crossing points of -, -, and (for labels, see Fig. 1).

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/content/aip/journal/jcp/132/1/10.1063/1.3290952
2010-01-06
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Spin-orbit ab initio investigation of photolysis of o-, m-, and p-iodotoluene
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/1/10.1063/1.3290952
10.1063/1.3290952
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