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Excited states and photodissociation of hydroxymethyl hydroperoxide
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10.1063/1.2909547
/content/aip/journal/jcp/128/17/10.1063/1.2909547
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/17/10.1063/1.2909547

Figures

Image of FIG. 1.
FIG. 1.

Global minimum energy structure for HMHP.

Image of FIG. 2.
FIG. 2.

Main orbitals involved in the excitation process.

Image of FIG. 3.
FIG. 3.

Potential energy (eV) of the two lowest electronic states along the dissociation coordinates. (a) O–O bond; (b) C–OH bond.

Image of FIG. 4.
FIG. 4.

Simulated optical absorption spectrum (solid line) compared to the experimental absorption cross sections from Ref. 34 (dashed line with open circles).

Tables

Generic image for table
Table I.

Optimized geometry for HMHP at different levels of theory, using the aug-cc-pVTZ basis set (in Å and degrees).

Generic image for table
Table II.

Vibrational frequencies and intensities for HMHP. Experimental values taken from Ref. 32.

Generic image for table
Table III.

Vertical excitation energies (eV), spatial extent (a.u.), transition moments (a.u.), main transitions, and CI coefficients for low lying electronic states of HMHP.

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/content/aip/journal/jcp/128/17/10.1063/1.2909547
2008-05-05
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Excited states and photodissociation of hydroxymethyl hydroperoxide
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/17/10.1063/1.2909547
10.1063/1.2909547
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