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Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation
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10.1063/1.2202316
/content/aip/journal/jcp/124/21/10.1063/1.2202316
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/21/10.1063/1.2202316

Figures

Image of FIG. 1.
FIG. 1.

Adiabatic energies (solid lines) as a function of the coordinate are compared to ab initio data (open circles).

Image of FIG. 2.
FIG. 2.

Adiabatic (solid lines) and diabatic (dashed lines) energies (in eV) as a function of the coordinate (upper panel) and the combined coordinates (lower panel, plotted) at planar geometry are compared to ab initio data (open circles).

Image of FIG. 3.
FIG. 3.

Adiabatic (solid lines) and diabatic (dashed lines) energies (in eV) as a function of the coordinate (upper panel) and the combined coordinates (lower panel, plotted) at pyramidal geometry are compared to ab initio data (open circles).

Image of FIG. 4.
FIG. 4.

Probabilities along (left panel) and (right panel), as a function of time in femtoseconds. a.u. have been used for the mass weighted normal modes.

Image of FIG. 5.
FIG. 5.

Modulus square of the autocorrelation function up to .

Image of FIG. 6.
FIG. 6.

First band of the photoelectron spectrum of : experimental spectrum from Ref. 5 (top panel) and present result (bottom panel).

Image of FIG. 7.
FIG. 7.

Evolution of the population probability of the diabatic state (lowest in energy at the reference geometry) for different numbers of single-particle functions employed for the asymmetric bending modes and .

Image of FIG. 8.
FIG. 8.

Evolution of the energy of the wave packet (relative to its initial value in eV) after ionization to one of the diabatic excited states of for different numbers of single-particle functions employed for the umbrella mode .

Image of FIG. 9.
FIG. 9.

Probabilities for the six coordinates (a) , (b) , (c) , (d) , (e) , and (f) , as a function of time in femtoseconds. a.u. have been used for the mass weighted normal modes.

Image of FIG. 10.
FIG. 10.

Second band of the photoelectron spectrum of : experimental spectrum from Ref. 5 (top panel) and present result (bottom panel).

Image of FIG. 11.
FIG. 11.

Adiabatic electronic population of the ground and excited states of after excitation into one of the diabatic excited state, as a function of time in femtoseconds. The basis set size used is given in Table III.

Image of FIG. 12.
FIG. 12.

Energy (eV) of the minimum of the intersection seam between the ground and first excited states (straight line) and of the minimum of the first excited state (dashed line) as a function of the umbrella coordinate .

Tables

Generic image for table
Table I.

Definition of the symmetry-adapted coordinates used to represent the distortions of the molecule (see text).

Generic image for table
Table II.

Number of computed data points for the displacements along the symmetry-adapted coordinates and combinations of them. gives the maximum range of coordinate displacements for the data points in a.u. For the combination of coordinates the displacements are given for and , respectively.

Generic image for table
Table III.

Details of the wave packet representation where for each of the normal modes described by their associated frequency and symmetry label, “range” indicates the limits of the box used (in a.u.), the numbers of Fourier grid points, and and the numbers of single-particle functions used for the propagation after an excitation on the ground state and on the excited state of , respectively.

Generic image for table
Table IV.

Potential energy (eV) of ground state and states for the reference geometry , . The minimum of is taken as the origin for energies.

Generic image for table
Table V.

Parameters (a.u.) of and parts of the fitted surfaces of .

Generic image for table
Table VI.

Parameters (a.u.) of the diagonal part involving asymmetric modes , , , and , of the surfaces of . Note that the vertical energies are in the constant matrix of Eq. (1).

Generic image for table
Table VII.

JT and PJT parameters (a.u.) of the and parts of the fitted surfaces of .

Generic image for table
Table VIII.

JT and PJT parameters (a.u.) of the and parts of the fitted surfaces of .

Generic image for table
Table IX.

Parameters (a.u.) of and parts of the fitted ground state surface of .

Generic image for table
Table X.

Parameters (a.u.) of part of the ground electronic state involving asymmetric modes , , , and .

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/content/aip/journal/jcp/124/21/10.1063/1.2202316
2006-06-05
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/21/10.1063/1.2202316
10.1063/1.2202316
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