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Quantum dynamics study on multichannel dissociation and isomerization reactions of formaldehyde
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10.1063/1.2338041
/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

Image of FIG. 1.
FIG. 1.

Radau-Jacobi vectors in .

Image of FIG. 2.
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.

Image of FIG. 3.
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.

Image of FIG. 4.
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.

Image of FIG. 5.
FIG. 5.

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

Image of FIG. 6.
FIG. 6.

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

Image of FIG. 7.
FIG. 7.

Kinetic energy for bending modes.

Image of FIG. 8.
FIG. 8.

Time dependent population ratio of HCOH.

Image of FIG. 9.
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.

Image of FIG. 10.
FIG. 10.

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

Tables

Generic image for table
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.

Generic image for table
Table II.

Energies of vibrational levels at . Energy is in .

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