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Ground state potential energy surfaces and bound states of dimers : A theoretical investigation
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10.1063/1.3020706
/content/aip/journal/jcp/129/20/10.1063/1.3020706
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/20/10.1063/1.3020706

Figures

Image of FIG. 1.
FIG. 1.

Interaction energy of complexes determined with different theoretical approaches (see text for details). In all computations we adopted the aug-cc-pVDZ basis set for all atoms, plus the set of bond functions. The full lines are guides to the eyes.

Image of FIG. 2.
FIG. 2.

Interaction potentials of complexes computed at the CCSD(T) and the CCSDT levels of theory, along with the curve of the energy difference between the two methods. Interaction energies have been determined adopting the aug-cc-pVDZ basis set for all atoms, plus the set of bond functions. The CCSD(T) lines are guides to the eyes. The CCSDT-CCSD(T) lines represent the fitting of the CCSDT minus CCSD(T) interaction energy difference, as described in Sec. II C.

Image of FIG. 3.
FIG. 3.

Analytical CCSD(T) and CCSDT ground state interaction potentials for the complexes . Empty circles: CCSD(T) energy values computed with the converged basis set (see text for details). Full circles: sum between the CCSD(T) energy values computed with the converged basis set, and the CCSD(T) to CCSDT energy difference computed with the aug-cc-pVDZ basis set for all atoms, plus the set of bond functions.

Image of FIG. 4.
FIG. 4.

CCSD(T) analytical ground state PES for the complexes , along with the radial part of the rovibrational nuclear wave functions. Each wave function is shifted at the corresponding eigenvalue. The empty circles are located at the expectation value of the internuclear distance. All the wave functions reported are normalized to the same (arbitrary) value. The scale on the ordinates axis is referred to the interaction potentials .

Tables

Generic image for table
Table I.

Properties of the ground state interaction potentials of computed with different theoretical methods. In all the computations we adopted the aug-cc-pVDZ basis set for all atoms, plus the set of bond functions; the counterpoise scheme has been used to correct the interaction energy data for BSSE; energies in ; distances in .

Generic image for table
Table II.

Properties of the ground state interaction potentials of computed with different basis sets. The data reported here correspond to MP4 computations with the W2 set of active electrons; the set of bond functions has been added to the atomic basis sets in all cases but one, reported in italic; we adopted the counterpoise scheme to correct the interaction energy data for BSSE; the properties of the PES have been estimated using just three points for each dimer: 3.50, 4.00 and for Cu–He and Au–He, and 4.00, 4.50, and 5.00 for Ag–He, and hence equivalent entries presented both in Tables I and II might differ from each other; energies in ; distances in .

Generic image for table
Table III.

Properties of the analytical ground state potentials of the complexes . Energies in ; distances in .

Generic image for table
Table IV.

Rovibrational bound states of the complexes . We report the properties of the heavier isotopes only when they differ from the ones obtained for M-He; energies in ; distances in .

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/content/aip/journal/jcp/129/20/10.1063/1.3020706
2008-11-26
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ground state potential energy surfaces and bound states of M–He dimers (M=Cu,Ag,Au): A theoretical investigation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/20/10.1063/1.3020706
10.1063/1.3020706
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