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Theoretical characteristics of the bound states of M-X complexes (, Ag, and Au, and , Ne, and Ar)
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10.1063/1.3274815
/content/aip/journal/jcp/131/24/10.1063/1.3274815
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/24/10.1063/1.3274815

Figures

Image of FIG. 1.
FIG. 1.

Computational PECs of the bound states of Cu-X (, Ne, and Ar) complexes.

Image of FIG. 2.
FIG. 2.

Computational PECs of the bound states of Ag-X (, Ne, and Ar) complexes.

Image of FIG. 3.
FIG. 3.

Computational PECs of the bound states of Au-X (, Ne, and Ar) complexes.

Tables

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Table I.

The equilibrium distances and dissociation energies for the rare gas complexes. (BS1 represents aug-cc-pVQZ, BS2 represents d-aug-cc-pVQZ, and BS3 represents aug-cc-pV5Z basis sets. All include bond functions of 3s3p2d2f1g.)

Generic image for table
Table II.

The equilibrium distances and dissociation energies for the bound states of M-X complexes.

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Table III.

Fitted parameters of APEF for the bound states of M-X complexes. ( in .)

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Table IV.

The vibrational energy levels of the bound states of M-Ne and M-Ar complexes. (The levels of the ground states are set to zero and the energies in .)

Generic image for table
Table V.

Spectroscopic parameters for the bound states of M-X complexes.

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/content/aip/journal/jcp/131/24/10.1063/1.3274815
2009-12-29
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical characteristics of the bound states of M-X complexes (M=Cu, Ag, and Au, and X=He, Ne, and Ar)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/24/10.1063/1.3274815
10.1063/1.3274815
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