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State-selective predissociation dynamics of methylamines: The vibronic and effects on the conical intersection dynamics
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10.1063/1.2937451
/content/aip/journal/jcp/128/22/10.1063/1.2937451
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/22/10.1063/1.2937451

Figures

Image of FIG. 1.
FIG. 1.

Potential energy curves showing two conical intersections along the N–H bond dissociation coordinate. The crossing occurs at the planar geometry, where the plane is along the C–N axis.

Image of FIG. 2.
FIG. 2.

Total translational energy distribution and anisotropy parameter values from the dissociation excited at the (a) ZPE, (b) , and (c) levels of the state.

Image of FIG. 3.
FIG. 3.

Total translational energy distributions and anisotropy parameter values from the dissociation excited at the (a) ZPE, (b) , (c) , and (d) levels of the state.

Image of FIG. 4.
FIG. 4.

Schematic diagram of the one-dimensional cut of the two-dimensional potential energy surface showing the CASSCF calculated geometry at the conical intersection. The N–H bond elongation axis is perpendicular to the paper.

Tables

Generic image for table
Table I.

Relative yields of the slow and fast components, maximum energies in the translational energy distribution, translational temperatures, and average kinetic energies measured at the zero-point state and states of and .

Generic image for table
Table II.

Calculated energetics of methylamines and methylamino radicals using the CCSD method for the ground state and the EOM-CCSD for the excited state.

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/content/aip/journal/jcp/128/22/10.1063/1.2937451
2008-06-11
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: State-selective predissociation dynamics of methylamines: The vibronic and H∕D effects on the conical intersection dynamics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/22/10.1063/1.2937451
10.1063/1.2937451
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