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matrix analysis of the Renner-Teller effect: An accurate three-state diabatization for
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10.1063/1.2336219
/content/aip/journal/jcp/125/9/10.1063/1.2336219
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/9/10.1063/1.2336219
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Ab initio RT nonadiabatic coupling terms, and , as calculated for the collinear and planar HNH molecule. The results are presented as a function of q—the vertical distance of the rotating atom from the fixed (collinear) axis—for different configurations: (a) the rotating atom is nitrogen and the calculations are done for (the symmetry); (b) the rotating atom is nitrogen and the calculations are done for ; (c) the rotating atom is hydrogen and the calculations are done for (—) ; (⋯) .

Image of FIG. 2.
FIG. 2.

Energy curves related to three electronic states: the state the state (both evolving from the two degenerate states) and the state which evolves from the (collinear) state to become the . These three states are the lower ones for the collinear arrangement and at regions close to it: (⋯) ; (—) ; (---) .

Image of FIG. 3.
FIG. 3.

The two-state and the three-state -matrix elements. Two curves are shown. Oone represents the (1,1) element of the matrix and the second the average value, , of the three diagonal elements of the matrix [see Eq. (20)]: (⋯) ; (—) .

Image of FIG. 4.
FIG. 4.

The three-state -matrix elements: (⋯) ; (—) ; (---) .

Image of FIG. 5.
FIG. 5.

The position of the four JT cis in configuration space as found for : (◆) ; (×) . The (1,2) is located at a distance from the collinear axis. The (2,3) is located at a distance from the collinear axis. The two (2,3) twins are located at a distance from the collinear axis and at a distance of from the symmetry line. The numerical value near each stands for the topological phase as calculated for [see Eq. (20)].

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/content/aip/journal/jcp/125/9/10.1063/1.2336219
2006-09-01
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: D matrix analysis of the Renner-Teller effect: An accurate three-state diabatization for NH2
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/9/10.1063/1.2336219
10.1063/1.2336219
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