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Electronic spectroscopy of the complex
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10.1063/1.2987713
/content/aip/journal/jcp/129/15/10.1063/1.2987713
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/15/10.1063/1.2987713

Figures

Image of FIG. 1.
FIG. 1.

Schematic showing the correlation between the atomic states and the Au–Kr electronic states—this has been adapted from Ref. 12. Note that the large, doubly occupied orbital surrounding the much smaller, singly occupied orbitals shown has been omitted from the states for the sake of clarity. State labels used in the present work are indicated on the left-hand side of the figure; these labels vary in other work.

Image of FIG. 2.
FIG. 2.

REMPI spectrum of the transition for Au–Kr. Assignments for the features are shown by the comb (see text). The dashed line indicates the position of the atomic transition of Au at (Ref. 15). Top four traces were recorded at Bern; bottom trace was recorded at Nottingham.

Image of FIG. 3.
FIG. 3.

Upper trace and lower trace REMPI spectra of the transition for Au–Kr. Assignments for the features are shown by the comb (see text). The atomic transition of Au is to the blue of the shown spectrum at (Ref. 15). The one-color spectrum was recorded at Bern; the two color at Nottingham.

Image of FIG. 4.
FIG. 4.

Isotopic shift analysis of the spectra [(a)–(c)] and spectra [(d)–(f)]. Line positions for the different isotopomers are taken from Ref. 14. The pairs of isotopomers employed are (where the atomic mass of Kr is used for identification): (a) 80,84, (b) 80,86, (c) 83,86, (d) 82,86, (e) 83,86, and (f) 84,86. Large dots are the experimental data; small dots are theoretical values. See text for full details.

Image of FIG. 5.
FIG. 5.

Calculated RCCSD(T) potential energy curves for Au–Kr in the absence of spin-orbit interaction. Note that the minimum of the state lies slightly lower in energy than that of the state (but this is indiscernible on this scale), and that the state was omitted from the calculations but is expected to be essentially identical with the and states. The state was also omitted but lies above the state—see Fig. 6.

Image of FIG. 6.
FIG. 6.

calculations on the and states including spin-orbit coupling. See text for details. Inset: Expanded view of the region of the state showing the perturbation caused by mixing with the state (the wobbliness is artificial).

Image of FIG. 7.
FIG. 7.

Schematic showing the spin-orbit curves relevant to the observed spectral region. Right-hand side: Overview. Left-hand side: Expanded view.

Image of FIG. 8.
FIG. 8.

Franck-Condon simulation of the transition—see text for details. The simulated spectrum has been scaled so that the most intense feature matches the corresponding experimental one (trace e).

Image of FIG. 9.
FIG. 9.

Franck-Condon simulation of the transition; intensity to the blue is missing in the experimental spectrum owing to predissociation—see text for details. The simulated spectrum (bold trace) has been scaled so that the intensity of the feature (indicated by a vertical arrow) matches that of the corresponding experimental one (lighter trace).

Tables

Generic image for table
Table I.

Assignments of features in spectrum.

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Table II.

Assignments of features in spectrum.

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Table III.

Calculated spectroscopic parameters for .

Generic image for table
Table IV.

Spectroscopic constants obtained using vibrational features of spectrum of .

Generic image for table
Table V.

Spectroscopic constants obtained using vibrational features of spectrum of .

Generic image for table
Table VI.

Variation in separation of and states of as a function of . Ratio is that of the separation to the atomic value of

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/content/aip/journal/jcp/129/15/10.1063/1.2987713
2008-10-21
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic spectroscopy of the Au(6p)–Kr complex
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/15/10.1063/1.2987713
10.1063/1.2987713
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