• journal/journal.article
• aip/jcp
• /content/aip/journal/jcp/125/8/10.1063/1.2338041
• jcp.aip.org
1887
No data available.
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.
Quantum dynamics study on multichannel dissociation and isomerization reactions of formaldehyde
USD
10.1063/1.2338041
View Affiliations Hide Affiliations
Affiliations:
1 Department of Chemistry, Graduate School of Science, Kyoto University, Kitashirakawa, Sakyo-ku, Kyoto 606-8502, Japan
a) Electronic mail: shigeki@kuchem.kyoto-u.ac.jp
J. Chem. Phys. 125, 084307 (2006)
/content/aip/journal/jcp/125/8/10.1063/1.2338041
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/8/10.1063/1.2338041

## Figures

FIG. 1.

Radau-Jacobi vectors in .

FIG. 2.

Reference potential at and 180°. Counterspacing is . Grid points used for drawing the contour surface are the same as those used for quantum dynamics calculations.

FIG. 3.

CRPs for molecular dissociation and two isomerization reactions. Lines with open circles, filled circles, and open squares are for , , and channels, respectively. TST results for the three channels are denoted by solid, dashed, and dashed-dotted lines, respectively. Triangle denotes CRP estimated for radical dissociation.

FIG. 4.

Fourier spectra for the filtered state. Solid line is for source wave packet. Dashed lines correspond to 81.4, 83.9, 86.4, 88.9, 91.4, and from left to right.

FIG. 5.

Time propagation of wave packet projected onto space. Unit of and is bohr.

FIG. 6.

Kinetic energies for , , and are denoted by solid, dashed, and dotted lines, respectively.

FIG. 7.

Kinetic energy for bending modes.

FIG. 8.

Time dependent population ratio of HCOH.

FIG. 9.

Energy resolved populations of HCOH as the function of time. Solid, dashed, and dotted lines in (a) are for 81.4, 83.9, and and in (b) for 88.9, 91.4, and , respectively.

FIG. 10.

Flux ratios of radical dissociation to total dissociation. Solid, dashed, and dotted lines are for 88.9, 91.4, and , respectively.

## Tables

Table I.

Geometric values in Radau-Jacobi coordinates and energies. Units of vector lengths and angles are bohr and degree, respectively. Energy is in kcal/mol. Symbols , , and refer to , trans-, and cis-HCOH. , , and denote the transition states for , , and , respectively. and correspond to molecular and radical dissociation products, respectively. Values in parentheses include the zero point energy correction.

Table II.

Energies of vibrational levels at . Energy is in .

/content/aip/journal/jcp/125/8/10.1063/1.2338041
2006-08-25
2014-04-20

### Most read this month

Article
content/aip/journal/jcp
Journal
5
3

### Most cited this month

More Less
This is a required field
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum dynamics study on multichannel dissociation and isomerization reactions of formaldehyde
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/8/10.1063/1.2338041
10.1063/1.2338041
SEARCH_EXPAND_ITEM