Photoionization spectroscopy of AuAr

Knight, A.M.; Stangassinger, A.; Duncan, M. A.

doi:10.1016/s0009-2614(97)00568-x

Cited by 20 publications

(22 citation statements)

References 8 publications

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“…Such spin-orbit effects have been discussed previously for other metal-rare gas complexes in ⌸ 1/2,3/2 states. 7,18 The bond energies suggested here for the ground state for the Ga-RG complexes are significantly lower than the values suggested in the previous study by Stangassinger and co-workers. 11 The B←X system data reported previously gave values of D 0 (X 1 /X 2 )ϭϪ/317, 201/345, and 365/554, respectively, for GaAr, GaKr, and GaXe.…”

Section: Dissociation Energies and Potential Barrierscontrasting

confidence: 76%

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Photoionization spectroscopy of Ga-rare gas complexes

Stangassinger¹,

Knight²,

Duncan³

1998

The Journal of Chemical Physics

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Section: Dissociation Energies and Potential Barrierscontrasting

confidence: 76%

“…diameter rod, which was laser vaporized in a pulsed nozzle cluster source. This same source has already been used to produce various M-RG complexes, like the recently reported AuAr complex, 18 and is described in detail elsewhere. 19 A XeCl excimer laser ͑Questek͒ at 308 nm was used to vaporize the sample rod.…”

Section: Methodsmentioning

confidence: 99%

Photoionization spectroscopy of Ga-rare gas complexes

Stangassinger¹,

Knight²,

Duncan³

1998

The Journal of Chemical Physics

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“…Only the vdWOptB86b approach produces D e and r e values in close agreement with the RCCSD(T) CBS benchmarking. However, the medium-and long-range attractive tail of the vdW-OptB86b 44 18.5 ± 2 a REMPI exp 45 16.12 ± 2 a RCCSD(Val,T)/d-awCV∞Z 46 22.91 3.711 potential decays much more slowly than that of the RCCSD(T) CBS potential (Figure 1), as reflected in the large differences between the C 6 and C 8 values ( Table 1). As can be seen in Table 1, the values of the PBE-D3 and vdW-DF2 C 6 coefficients are the closest ones to the corresponding RCCSD(T) CBS value.…”

Section: The Isolated Ar + Au Diatomic Systemmentioning

confidence: 99%

Argon Interaction with Gold Surfaces: Ab Initio-Assisted Determination of Pair Ar–Au Potentials for Molecular Dynamics Simulations

Grenier

Lara‐Castells

et al. 2015

J. Phys. Chem. A

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Global potentials for the interaction between the Ar atom and gold surfaces are investigated and Ar-Au pair potentials suitable for molecular dynamics simulations are derived. Using a periodic plane-wave representation of the electronic wave function, the nonlocal van-der-Waals vdW-DF2 and vdW-OptB86 approaches have been proved to describe better the interaction. These global interaction potentials have been decomposed to produce pair potentials. Then, the pair potentials have been compared with those derived by combining the dispersionless density functional dlDF for the repulsive part with an effective pairwise dispersion interaction. These repulsive potentials have been obtained from the decomposition of the repulsive interaction between the Ar atom and the Au2 and Au4 clusters and the dispersion coefficients have been evaluated by means of ab initio calculations on the Ar+Au2 complex using symmetry adapted perturbation theory. The pair potentials agree very well with those evaluated through periodic vdW-DF2 calculations. For benchmarking purposes, CCSD(T) calculations have also been performed for the ArAu and Ar+Au2 systems using large basis sets and extrapolations to the complete basis set limit. This work highlights that ab initio calculations using very small surface clusters can be used either as an independent cross-check to compare the performance of state-of-the-art vdW-corrected periodic DFT approaches or, directly, to calculate the pair potentials necessary in further molecular dynamics calculations.

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“…On the other hand, the interaction between open‐shell neutral coinage metal and rare gas atom has been studied intensively . Duncan and coworkers and Breckenridge and coworkers have investigated the electronic spectroscopy of M–Rg complexes: Au–Rg (Rg = Ne, Ar, Kr and Xe), Ag–Rg (Rg = Ar, Kr, and Xe), and Cu–Kr by means of resonance enhanced multiphoton ionization spectroscopy. Gardner et al also obtained the RCCSD(T) PECs for the X 2 ∑ + electronic states of the M–Rg (M = Cu–Au and Rg = He–Rn) complexes and derived the spectroscopic parameters and compared them with those determined experimentally.…”

Section: Introductionmentioning

confidence: 99%

Nature of closed‐ and open‐shell interactions between noble metals and rare gas atoms

Jamshidi

Eskandari

Azami

2013

Int J of Quantum Chemistry

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Interactions between noble metals and rare gases have become an interesting topic over the last few years. In this work, a computational study of the open-shell (d 10 s 1 ) and closed-shell (d 10 s and d 10 s 2 ) noble metals (M ¼ Cu, Ag, and Au) with three heaviest rare gas atoms (Rg ¼ Kr, Xe, and Rn) has been performed. Potential energy curves based on ab initio [MP2, MP4, QCISD, and CCSD(T)] and DFT functionals (M06-2X and CAM-B3LYP) were obtained for ionic and neutral AuXe complexes. Dissociation energies indicate that neutral metals have the lowest and cationic metals have the highest affinities for interaction with rare gas atoms. For the same metals, there is a continuous increase in dissociation energies (D e ) from Kr to Rn. The nature of bonding and the trend of D e and equilibrium bond lengths (R e ) have been interpreted by means of quantum theory of atoms in molecules, natural bond orbital, and energy decomposition analysis.

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Photoionization spectroscopy of AuAr

Cited by 20 publications

References 8 publications

Photoionization spectroscopy of Ga-rare gas complexes

Photoionization spectroscopy of Ga-rare gas complexes

Argon Interaction with Gold Surfaces: Ab Initio-Assisted Determination of Pair Ar–Au Potentials for Molecular Dynamics Simulations

Nature of closed‐ and open‐shell interactions between noble metals and rare gas atoms

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