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Theoretical study of the states of the neutral CM–RG complexes ( metal, Cu, Ag, and Au and gas, He–Rn)
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Image of FIG. 1.
FIG. 1.

MOLDEN contour diagrams (from Hartree–Fock wave functions) of the HOMO for each CM–RG complex calculated at the RCCSD(t) values. The values of the contour spacings are constant and were selected to show the details clearly for all complexes. The different colors indicate opposite signs of the wave function.


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Table I.

Spectroscopic parameters determined for the CM-RG complexes obtained from PECs calculated at the RCCSD(Val,T)/ level of theory (Where Val indicates that only valence electrons were included in the correlation treatment, otherwise the inner-valence electrons of the CM were also correlated in the present calculations—see text for details.) The calculated values below refer to the most abundant naturally occurring isotopes. In some cases, where there is no superscript, this denotes a value derived in the present work, employing our previously reported curves. For the CM-He complexes, there are too few levels to calculate the and values and this was not done in the present work, nor in Ref. 10. (Note that analytic expressions were used in Ref. 15 to obtain such values, but we do not believe these are reliable and so refrain from including them.) Bold values indicate those we believe to be the most reliable calculated values from the present and our previous work. Values in parentheses are thought to be incorrect—see text. Values in square brackets have only been estimated from calculations which have considered core-valence correlation.

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Table II.

Lowest bound vibrational energy levels of the state of the CM-RG complexes. The energies for are give relative to the level. The energies of the level (in parentheses) is given relative to the bottom of the potential well, and thus are the zero-point vibrational energies.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical study of the X Σ2+ states of the neutral CM–RG complexes (CM=coinage metal, Cu, Ag, and Au and RG=rare gas, He–Rn)