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An ab initio study of the photodissociation. I. Potential energy surfaces
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10.1063/1.2736695
/content/aip/journal/jcp/126/23/10.1063/1.2736695
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/23/10.1063/1.2736695

Figures

Image of FIG. 1.
FIG. 1.

Computed potential energy curves along the coordinate for the low-lying states of : states, filled circles; states, open circles; states, pluses ( group notation is used).

Image of FIG. 2.
FIG. 2.

Calculated potential energy curves for the low-lying states of relevant to the -band photodissociation: states, filled circles and states, open circles (in notation). Dashed vertical lines indicate the classical Franck-Condon region.

Image of FIG. 3.
FIG. 3.

Calculated potential energy curves for the ground state and the , , and states of as functions of the umbrella angle at the equilibrium geometry of the ground state.

Image of FIG. 4.
FIG. 4.

Potential energy curves for the ground state as functions of the umbrella angle calculated at various distances between and .

Image of FIG. 5.
FIG. 5.

Potential energy curves for the and states of the molecule as functions of the umbrella angle calculated at four C–I distances.

Tables

Generic image for table
Table I.

Technical details of the LCS-SO-CI calculations in symmetry at . The numbers of selected SAFs are given for and . SAFTOT designates the total number of generated, SAFSEL the number of selected SAFs, and refer to the number of reference configurations and roots treated, respectively.

Generic image for table
Table II.

Vertical excitation energies for the low-lying states of in comparison with the other theoretical and experimental data. The vertical excitation energies are calculated at the equilibrium geometry of the ground state: , . The minimal excitation energies ( values) are given for the and states (see text).

Generic image for table
Table III.

Composition of the lowest and states of ( double group notation; in , these states correspond to and 1, respectively) at various bond distances (in ) and relaxed ground state geometry.

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/content/aip/journal/jcp/126/23/10.1063/1.2736695
2007-06-15
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: An ab initio study of the CH3I photodissociation. I. Potential energy surfaces
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/23/10.1063/1.2736695
10.1063/1.2736695
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