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Probing mechanistic photochemistry of glyoxal in the gas phase by ab initio calculations of potential-energy surfaces and adiabatic and nonadiabatic rates
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10.1063/1.2165179
/content/aip/journal/jcp/124/5/10.1063/1.2165179
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/5/10.1063/1.2165179

Figures

Image of FIG. 1.
FIG. 1.

The stationary and intersection structures on the , and surfaces of glyoxal along with the key bond parameters (bond lengths in angstrom and bond angles in degrees).

Image of Scheme 1.
Scheme 1.
Image of FIG. 2.
FIG. 2.

Schematic potential-energy profiles for the C–C (a) and C–H (b) bond cleavages on the different electronic states along the MR-CI relative energies of stationary and intersection structures.

Tables

Generic image for table
Table I.

The calculated vibronic coupling and IC rate constants for the and promoting modes at different energy gaps.

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/content/aip/journal/jcp/124/5/10.1063/1.2165179
2006-02-07
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Probing mechanistic photochemistry of glyoxal in the gas phase by ab initio calculations of potential-energy surfaces and adiabatic and nonadiabatic rates
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/5/10.1063/1.2165179
10.1063/1.2165179
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