1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The molecular dissociation of formaldehyde at medium photoexcitation energies: A quantum chemistry and direct quantum dynamics study
Rent:
Rent this article for
USD
10.1063/1.3242082
/content/aip/journal/jcp/131/14/10.1063/1.3242082
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/14/10.1063/1.3242082
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

FGR-type decay from min: time evolution of the ground-state population.

Image of FIG. 2.
FIG. 2.

HOMO evolution along three different pathways on the and surfaces. Panel a: interpolated pathway from min to a X point similar to that reported in Ref. 14. Panel b: MEP connecting , and through the seam. Panel c: portion of the seam of CoIn reported in Ref. 12. Two different views of the same orbital are given.

Image of FIG. 3.
FIG. 3.

The , , and potential energy surfaces sketched along reaction coordinates leading either to radical (red) or molecular (green or black) dissociation. The CAS(10,9) energies of the main stationary points are given in kcal/mol. The only intersection shown here (red curves) corresponds to the low-energy degenerate asymptote of the radical products.

Image of FIG. 4.
FIG. 4.

energies (dashed red line) and energies (solid black line) at seam geometries. CAS(10,9) energies are given against min.

Image of FIG. 5.
FIG. 5.

The (solid red line) and seams of intersection. Two different regions of the seam can be distinguished (pair of dashed green lines and dotted black line) depending on the value of the most extended CH bond length. Panel a: geometry of the points represented by the HCH angle against the most extended CH bond length. Panel b: energy of the points plotted against the most extended CH bond length. CAS(10,9) energies are given against min. The black cross denotes the MSX point from Ref. 14 (recalculated with the same level as our other points).

Image of FIG. 6.
FIG. 6.

Trajectories and pathways in leading to two different regions of the seam represented in the plane of the HCH angle and the most extended CH bond length. Black square: min; black triangle: TS; black crosses: crossings; dashed pink line: MEP connecting to the seam (via TS); solid blue line: dynamics trajectory with no extra momentum, connecting TS to the seam; dotted orange line: dynamics trajectory with some extra momentum connecting a point near to TS to the seam; and long dash-dotted green line: minimization of the energy difference starting from TS.

Loading

Article metrics loading...

/content/aip/journal/jcp/131/14/10.1063/1.3242082
2009-10-08
2014-04-24
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The molecular dissociation of formaldehyde at medium photoexcitation energies: A quantum chemistry and direct quantum dynamics study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/14/10.1063/1.3242082
10.1063/1.3242082
SEARCH_EXPAND_ITEM