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Relativistic Jahn–Teller effects in the quartet states of and : A vibronic analysis of the electronic transitions based on ab initio calculations
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10.1063/1.3394015
/content/aip/journal/jcp/132/16/10.1063/1.3394015
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/16/10.1063/1.3394015

Figures

Image of FIG. 1.
FIG. 1.

Potential energy curves calculated at the RS2C level for the ( at symmetry) ground states of and , printed as functions of the normal coordinate (blue). is set to zero. The global minima are to be found at ( symmetry), with for and for . For A states no SO splitting is observed.

Image of FIG. 2.
FIG. 2.

Potential energy curves calculated at the RS2C level for the electronically excited states of and , printed as functions of the normal coordinate. is set to zero. The double degeneracy of the states at symmetry is nearly symmetrically lifted when the symmetry is lowered to , leading to pairs of the states (blue) and (red). Since the projection of the angular momentum on the axis is nonzero for E states, SO interaction has to be included (black and dashed).

Image of FIG. 3.
FIG. 3.

LIF (upper panel) and magnetic circular dichroism spectra (lower panel) of the transition in and . Experimental data are plotted in blue, the calculated stick spectra are given in black. The convolution of the theoretical values with an empirical line profile yields the red trace. Harmonic frequency, SO-splitting and JT-parameters are summarized in Table VI.

Tables

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Table I.

Comparison of doublet and quartet ground states of and .

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Table II.

Parameters for the analytical APES of the state of , based on different expansions of the vibronic Hamiltonian in terms of . SO-splitting is . Uncertainty is given in square brackets.

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Table III.

Parameters for the analytical APES of the state of , based on different expansions of the vibronic Hamiltonian in terms of . SO-splitting is . Uncertainty is given in square brackets.

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Table IV.

Parameters for the analytical APES of the state of without SO coupling, based on different expansions of the vibronic Hamiltonian in terms of . Uncertainty is given in square brackets.

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Table V.

Parameters for the analytical APES of the state of without SO coupling, based on different expansions of the vibronic Hamiltonian in terms of . Uncertainty is given in square brackets.

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Table VI.

Dimensionless linear JT stabilization energies , linear and quadratic vibronic coupling constants, SO-splitting and harmonic frequency (in ) of the E mode for the JT problem in the states of and .

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/content/aip/journal/jcp/132/16/10.1063/1.3394015
2010-04-30
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Relativistic Jahn–Teller effects in the quartet states of K3 and Rb3: A vibronic analysis of the 2 E4′←1 A42′ electronic transitions based on ab initio calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/16/10.1063/1.3394015
10.1063/1.3394015
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