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Ab initio calculations of the electronic states of AsH2 including dissociation characteristics
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10.1063/1.3671374
/content/aip/journal/jcp/135/24/10.1063/1.3671374
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/24/10.1063/1.3671374

Figures

Image of FIG. 1.
FIG. 1.

Bending PESs for the low-lying states of AsH2 computed at R = 2.845 a 0 = without including SO coupling. The 2 A 1 and 2 B 1 states are shown in black, 2 B 2 – in blue, 4 B 1 and 4 A 2 – in green. The vertical dashed line indicates an equilibrium angle (θ = 90.7°) for the ground state.

Image of FIG. 2.
FIG. 2.

Minimal energy path PESs for the low-lying states of AsH2 computed in C 2 v symmetry without including SO coupling. The 2 A 1 and 2 B 1 states are shown in black, 2 B 2 and 2 A 2 – in blue, 4 B 1 and 4 A 2 – in green. The D h notation is used for the linear geometry.

Image of FIG. 3.
FIG. 3.

PESs for the low-lying states of AsH2 as functions of the As–H2 distance computed for R(H-H) = 1.40 a 0R e (H2) without SO coupling.

Image of FIG. 4.
FIG. 4.

Computed asymmetric stretch PESs for the low-lying states of AsH2 obtained for R 1 = 2.845 a 0 and θ = 90.7° without including SO coupling.

Image of FIG. 5.
FIG. 5.

Calculated PESs for the , , and 4 A −states of AsH2 along one As–H bond distance and the H–As–H angle θ. The other As–H distance is fixed at the ground state equilibrium value of 2.845 a 0.

Image of FIG. 6.
FIG. 6.

Calculated electric dipole moment for the transition obtained for the minimal energy path geometry of the state. The crosses show the calculated points, the curve corresponds to the polynomial fit.

Tables

Generic image for table
Table I.

Vertical excitation energies, leading configurations, and dipole transitions moments calculated without SO coupling for the lowest electronic states of AsH2 at the ground state equilibrium geometry.

Generic image for table
Table II.

MRD–CI geometries and energies for selected features in the bending potentials of AsH2. Notation min and max used in the second column corresponds to the local extrema in the Λ − S bending PESs.

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/content/aip/journal/jcp/135/24/10.1063/1.3671374
2011-12-23
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio calculations of the electronic states of AsH2 including dissociation characteristics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/24/10.1063/1.3671374
10.1063/1.3671374
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