Reinvestigation of the electronic spectroscopy of the Au–Ar complex

Plowright, Richard J.; Ayles, Victoria L.; Watkins, Mark J.; Gardner, Adrian M.; Wright, Rossana R.; Wright, Timothy G.; Breckenridge, W. H.

doi:10.1063/1.2800006

Cited by 20 publications

(24 citation statements)

References 16 publications

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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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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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“…Among these, the interaction of Ag and other coinage metals with noble gases has been the subject of numerous experimental studies. [10][11][12][13][14][15][16][17] Spectroscopic studies on these complexes have focused on the molecular absorption corresponding to the strong atomic 2 P ← 2 S transition. The understanding of the bonding of such vdW complexes can be used to improve models of atom-surface interaction and study of chemical reaction dynamics, [18][19][20] while their decay by chemical exchange, pre-dissociation, and dissociation, can be controlled by external fields.…”

Section: Introductionmentioning

confidence: 99%

Potential energy curves for the interaction of Ag($\mathbf {5}{\bm s}$5s) and Ag($\mathbf {5}{\bm p}$5p) with noble gas atoms

Loreau

Sadeghpour

Dalgarno

2013

The Journal of Chemical Physics

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We investigate the interaction of ground and excited states of a silver atom with noble gases (NG), including helium. Born-Oppenheimer potential energy curves are calculated with quantum chemistry methods and spin-orbit effects in the excited states are included by assuming a spin-orbit splitting independent of the internuclear distance. We compare our results with experimentally available spectroscopic data, as well as with previous calculations. Because of strong spin-orbit interactions, excited Ag-NG potential energy curves cannot be fitted to Morse-like potentials. We find that the labeling of the observed vibrational levels has to be shifted by one unit.

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“…Examples include studies of NaNe and KAr via microwave spectroscopy 22,23 , CuAr 26 , AgAr 24 , and Ag 2 Ar 27 via two-photon ionization spectroscopy, AgAr via laser-induced fluorescence excitation spectroscopy 25 , and AuRg via multiphoton ionization spectroscopy 28,29 . These studies provide valuable spectroscopic information on fine and hyperfine interactions in vdW molecules in their ground 22,23 and excited 28,29 electronic states.…”

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confidence: 99%

Formation and dynamics of van der Waals molecules in buffer-gas traps

Brahms

Tscherbul

Zhang

et al. 2011

Phys. Chem. Chem. Phys.

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We show that weakly bound He-containing van der Waals molecules can be produced and magnetically trapped in buffer-gas cooling experiments, and provide a general model for the formation and dynamics of these molecules. Our analysis shows that, at typical experimental parameters, thermodynamics favors the formation of van der Waals complexes composed of a helium atom bound to most open-shell atoms and molecules, and that complex formation occurs quickly enough to ensure chemical equilibrium. For molecular pairs composed of a He atom and an S-state atom, the molecular spin is stable during formation, dissociation, and collisions, and thus these molecules can be magnetically trapped. Collisional spin relaxations are too slow to affect trap lifetimes. However, 3 He-containing complexes can change spin due to adiabatic crossings between trapped and untrapped Zeeman states, mediated by the anisotropic hyperfine interaction, causing trap loss. We provide a detailed model for Ag 3 He molecules, using ab initio calculation of Ag-He interaction potentials and spin interactions, quantum scattering theory, and direct Monte Carlo simulations to describe formation and spin relaxation in this system. The calculated rate of spin-change agrees quantitatively with experimental observations, providing indirect evidence for molecular formation in buffer-gas-cooled magnetic traps.The ability to cool and trap molecules holds great promise for new discoveries in chemistry and physics [1][2][3][4] . Cooled and trapped molecules yield long interaction times, allowing for precision measurements of molecular structure and interactions, tests of fundamental physics 5,6 , and applications in quantum information science 7 . Chemistry shows fundamentally different behavior for cold molecules 8 , and can be highly controlled based on the kinetic energy, external fields 9 , and quantum states 10 of the reactants.Experiments with cold molecules have thus far involved two classes of molecules: Feshbach molecules and deeply bound ground-state molecules. Feshbach molecules are highly vibrationally excited molecules, bound near dissociation, which interact only weakly at long range, due to small dipole moments. They are created by binding pairs of ultracold atoms using laser light (photoassociation), ac magnetic fields (rf as- . By contrast, ground-state heteronuclear molecules often have substantial dipole moments and are immune to spontaneous decay and vibrational relaxation, making these molecules more promising for applications in quantum information processing 7 and quantum simulation 11 . These molecules are either cooled from high temperatures using techniques such as buffer-gas cooling or Stark deceleration, or are created via coherent deexcitation of Feshbach molecules.This article introduces a third family to the hierarchy of trappable molecules -van der Waals (vdW) complexes. VdW molecules are bound solely by long-range dispersion interactions, leading to the weakest binding energies of any groundstate molecules, on the order of a wavenum...

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Reinvestigation of the electronic spectroscopy of the Au–Ar complex

Cited by 20 publications

References 16 publications

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

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

Potential energy curves for the interaction of Ag($\mathbf {5}{\bm s}$5s) and Ag($\mathbf {5}{\bm p}$5p) with noble gas atoms

Formation and dynamics of van der Waals molecules in buffer-gas traps

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