1887
banner image
No data available.
Please log in to see this content.
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.
Ab initio vibrational predissociation dynamics of complex
Rent:
Rent this article for
USD
10.1063/1.2748404
/content/aip/journal/jcp/126/24/10.1063/1.2748404
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/24/10.1063/1.2748404

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Selected vibrational wave functions of superimposed on the diatomic potential energy curve. The corresponding energies are given in Table III, for up to .

Image of FIG. 2.
FIG. 2.

(Color online) Dependence of the , , and parameters of Eq. (4) as a function of and . The symbols refer to the ab initio results for each value (Ref. 27).

Image of FIG. 3.
FIG. 3.

(Color online) Analytical potential energy curves of -shaped for (dotted line), (dashed line), (dashed-dotted line), and (solid line). The symbols refer to the ab initio results.

Image of FIG. 4.
FIG. 4.

(Color) Contour plot of the potential, [see Eq. (5)], in the plane. The molecule is aligned along axis and He atom is moving in the plane. The I–I separation is fixed at its equilibrium value . Contour lines are for energies from by steps of .

Image of FIG. 5.
FIG. 5.

(Color online) Experimental [solid (Ref. 10) and dashed (Refs. 8 and 9) lines] and theoretical (symbols) lifetimes for the vibrational predissociation of as a function of the vibrational excitation. The calculated lifetimes are shown for vdW modes (circles), 1 (diamonds), and 2 (triangles).

Tables

Generic image for table
Table I.

Adjusted parameters from Eq. (4) with , and .

Generic image for table
Table II.

Binding energies in of the conformers in the indicated electronic and vibrational states.

Generic image for table
Table III.

Experimental and calculated spectral blueshifts for the transition between the -shaped vdW ground levels. The value of Ref. 26 is used in fourth column. Columns 2 and 3 refer to the energies of and to the dissociation energies of , respectively. All energies are in .

Generic image for table
Table IV.

Experimental and theoretical energies in for the vdW levels. The value of Ref. 26 is used to calculate the expected spectral blueshifts arising from the linear isomer in the fifth column.

Generic image for table
Table V.

Experimental and calculated vibrational predissociation lifetimes in picosecond for .

Loading

Article metrics loading...

/content/aip/journal/jcp/126/24/10.1063/1.2748404
2007-06-29
2014-04-17
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio vibrational predissociation dynamics of He–I2(B) complex
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/24/10.1063/1.2748404
10.1063/1.2748404
SEARCH_EXPAND_ITEM