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Potential energy surface intersections in the reactive system
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10.1063/1.2263769
/content/aip/journal/jcp/125/7/10.1063/1.2263769
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/7/10.1063/1.2263769

Figures

Image of FIG. 1.
FIG. 1.

Energy correlation diagram for the reactive system.

Image of FIG. 2.
FIG. 2.

The coordinate definitions of various geometries of : (a) linear H–C–H case, (b) linear C–H–H case, (c) case, and (d) case.

Image of FIG. 3.
FIG. 3.

Energies of the and states as a function of at the linear H–C–H geometries. Zero energy is the asymptote. The coordinates are defined in Fig. 2 and .

Image of FIG. 4.
FIG. 4.

Seam lines of intersections at various geometries. Energies are relative to the asymptote. The coordinates are defined in Fig. 2. (a) The intersection at the linear H–C–H geometry, (b) the intersection at the linear H–C–H geometry, (c) the intersection at the linear C–H–H geometry, (d) the intersection at the linear C–H–H geometry, (e) the intersection at the geometry where the asterisk indicates the crossing point reported in Ref. 14, and (f) the intersection at the geometry.

Image of FIG. 5.
FIG. 5.

Contour plots of the seam surface of the intersection at the geometry. Energies are relative to the asymptote. The coordinates are defined in Fig. 2. (a) (bohr) contour plot, and (b) energy (kcal/mol) contour plot.

Tables

Generic image for table
Table I.

Resolution of states of linear molecules into those of molecules in the or symmetry.

Generic image for table
Table II.

Total energies ( in hartrees) and relative energies (RE in kcal/mol) of the reactants, products, and intermediates of the reactive system. The zero energy is taken at the asymptote.

Generic image for table
Table III.

Ab initio geometries of minima of the five singlet states of . is the equilibrium interatomic distance and is the equilibrium HCH angle.

Generic image for table
Table IV.

Geometries and relative energies of the minimum energy crossing points on the intersection seams among different electronic states of the reactive system. The coordinates are defined in Fig. 2 ( in a.u. and in degrees).

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/content/aip/journal/jcp/125/7/10.1063/1.2263769
2006-08-18
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Potential energy surface intersections in the C(D1)H2 reactive system
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/7/10.1063/1.2263769
10.1063/1.2263769
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