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.
Non-Born–Oppenheimer electronic and nuclear wavepacket dynamics
Rent:
Rent this article for
USD
10.1063/1.3151684
/content/aip/journal/jcp/130/21/10.1063/1.3151684
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/21/10.1063/1.3151684
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The upper panel: Two adiabatic potential curves that couple with each other through the coupling element (the Gaussian-like curve). The lower panel magnifies the coupling function, which illustrates the starting point of the phase-space averaging and the exit from which for two branching paths to emerge.

Image of FIG. 2.
FIG. 2.

PSANB paths (the leftmost column), the space-time plot of (the middle column), and that of (the rightmost column). These paths are tracked along (a) the vibrational decay event with and (b) the collision event with . The green small circles on the horizontal straight lines denote the branching points for the PSANB paths.

Image of FIG. 3.
FIG. 3.

Comparison of the real parts of (blue and broken curves) and (red and solid curves) for the vibrational decay case with the initial condition . The wavepackets on the lower (upper) straight line is running on the lower (upper) potential surface. are slightly shifted below for clearer presentation. Time at which each snapshot is taken is indicated in each box.

Image of FIG. 4.
FIG. 4.

Comparison of the real parts of (blue and broken curves) and (red and solid curves) for the collision case with the initial condition . The wavepackets on the lower (upper) straight line is running on the lower (upper) potential surface. are slightly shifted below for clearer presentation. Time at which each snapshot is taken is indicated in each box.

Image of FIG. 5.
FIG. 5.

The variation of the population on the upper electronic state, of Eq. (85) estimated with the PSANB without nuclear wavepacket (red and solid curve), PAN (PSANB-ADF-NVG, green dashed curve), and the full quantum method (blue circle). (a) Vibrational decay case with , (b) Collision case with

Image of FIG. 6.
FIG. 6.

Four miscellaneous quantities that are calculated in terms of the quantum nuclear wavepackets given in the present nonadiabatic dynamics. [Panels (a1) and (b1)] A time for a wavepacket to stay in the upper electronic surface. [(a2) and (b2)] Flux to the dissociation channel on the ground state (the values are multiplied by 10). [(a3) and (b3)] Accumulated population to the dissociation channel, which is given by the time integration of the above flux. [(a4) and (b4)] The dispersion of the wavepacket around its center, which is monitored on the upper surface. The left and right panels are for the vibrational decay and collision , respectively.

Loading

Article metrics loading...

/content/aip/journal/jcp/130/21/10.1063/1.3151684
2009-06-05
2014-04-19
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Non-Born–Oppenheimer electronic and nuclear wavepacket dynamics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/21/10.1063/1.3151684
10.1063/1.3151684
SEARCH_EXPAND_ITEM