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Analytical potential energy surfaces for low-lying doublet states
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10.1063/1.3068742
/content/aip/journal/jcp/130/4/10.1063/1.3068742
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/4/10.1063/1.3068742

Figures

Image of FIG. 1.
FIG. 1.

Scheme of defining the local CoIn region for (a) CoIn1 and CoIn3. (b) CoIn4.

Image of FIG. 2.
FIG. 2.

CoIn1 PESs. (a) and (d): Surface from global fit. (b) and (e): surface from local fit. (c) and (f): final surface. for (a)–(c). for (d)–(f).

Image of FIG. 3.
FIG. 3.

CoIn3 PESs. (a) and (d): Surface from global fit. (b) and (e): surface from local fit. (c) and (f): final surface. for (a)–(c). for (d)–(f).

Image of FIG. 4.
FIG. 4.

CoIn4 PESs. (a) and (d): surface from global fit. (b) and (e): surface from local fit. (c) and (f): final surface. for (a)–(c). for (d)–(f).

Image of FIG. 5.
FIG. 5.

1D cut of PESs around CoIn1. (a) and (c): Potential curve from global fit and local fit. (b) and (d): potential curve from final surface. for (a) and (b). , for (c) and (d).

Image of FIG. 6.
FIG. 6.

1D cut of PESs around CoIn3. (a) and (c): potential curve from global fit and local fit. (b) and (d): potential curve from final surface. for (a) and (b). , for (c) and (d).

Image of FIG. 7.
FIG. 7.

1D cut of PESs around CoIn4. (a) and (c): potential curve from global fit and local fit. (b) and (d): potential curve from final surface. for (a) and (b). , for (c) and (d).

Image of FIG. 8.
FIG. 8.

Diabatic PESs and of CoIn3. (a) . (b) . (c) . (d) .

Image of FIG. 9.
FIG. 9.

Diabatic coupling potential of CoIn3. (a). (b).

Image of FIG. 10.
FIG. 10.

The crossing of diabatic surface (red) and surface (blue) for CoIn3.

Tables

Generic image for table
Table I.

Conical intersections of five low-lying states.

Generic image for table
Table II.

Fitting errors for the three lowest and 2 lowest state of global PESs (energy unit is kcal/mol).

Generic image for table
Table III.

Local fitting errors for conical intersections CoIn1, CoIn3, and CoIn4 (energy unit is kcal/mol).

Generic image for table
Table IV.

Geometries and adiabatic transition energies relative to the ground state of various critical points on the low-lying doublet states of obtained from the MRCISD(Q)/AVTZ calculation and our PESs (in parentheses).

Generic image for table
Table V.

Fitting errors for diabatical potentials and couplings of and states at the CoIn3 conical intersection region.

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/content/aip/journal/jcp/130/4/10.1063/1.3068742
2009-01-30
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Analytical potential energy surfaces for N3 low-lying doublet states
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/4/10.1063/1.3068742
10.1063/1.3068742
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