Experimental study of the cold mercury dimer

Zehnacker‐Rentien, Anne; Duval, M. C.; Jouvet, Christophe; Lardeux‐Dedonder, C.; Solgadi, D.; Soep, B.; d’Azy, O. Benoist

doi:10.1063/1.452401

Cited by 77 publications

(33 citation statements)

References 5 publications

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“…We compare our results to recent experimental data obtained by Zehnacker et al 17 and van Zee et al 18 For an overview of work on Hg 2 carried out before 1986 we refer to the review article of Morse. 19 In a subsequent paper 20 we will discuss the application of the quantum Monte Carlo method as an alternative to the standard correlation treatments for the mercury atom and its dimer in detail.…”

Section: Introductionsupporting

confidence: 71%

Ground State Properties of Hg₂. 1. A Pseudopotential Configuration Interaction Study

Dolg

Flad

1996

J. Phys. Chem.

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The results of large-scale relativistic ab initio pseudopotential calculations for the potential curve of the 1 Σ g + (0 g + ) ground state of the mercury dimer Hg 2 are reported. Various methods to account for electron correlation effects have been applied in the ΛΣ coupling scheme, and spin-orbit contributions were derived from calculations in the intermediate coupling scheme. The importance of correlating the 5s,5p core orbitals in addition to the 5d core and 6s valence orbitals and of spin-orbit corrections is demonstrated. At the highest level of approximation the calculated spectroscopic constants (R e ) 3.73 Å, D e ) 0.047 eV, ω e ) 19 cm -1 ) are in excellent agreement with the experimental results (R e ) 3.63 ( 0.04 Å, D e ) 0.043 ( 0.003 eV, ω e ) 18.5 ( 0.5 cm -1 ).

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Section: Introductionsupporting

confidence: 71%

Ground State Properties of Hg₂. 1. A Pseudopotential Configuration Interaction Study

Dolg

Flad

1996

J. Phys. Chem.

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“…These tendencies are in agreement with the previous calculations by Yu et al 37 The best result obtained was 3.836 Å, 16.3 cm Ϫ1 , and 0.039 eV for R e , e , and D e , respectively. The discrepancies with the experimental values 38,39 are about ϩ0.2 Å, Ϫ2 cm Ϫ1 , and Ϫ0.004 eV. Our results are satisfactory at this level of theory.…”

Section: Hgsupporting

confidence: 76%

The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian

Motegi

Nakajima

Hirao

et al. 2001

The Journal of Chemical Physics

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A relativistic ab initio model potential ͑AIMP͒ for Pt, Au, and Hg atoms has been developed using a relativistic scheme by eliminating small components ͑RESC͒ in which the 5p, 5d, and 6s electrons are treated explicitly. The quality of new RESC-AIMP has been tested by calculating the spectroscopic properties of the hydrides of these elements using the Hartree-Fock and coupled cluster with singles and doubles ͑CCSD͒ methods. The agreement with reference all-electron RESC calculations is excellent. The RESC-AIMP method is applied successfully in the investigation of the spectroscopic constants of Au 2 and Hg 2 using the CCSD method with a perturbative estimate of the contributions of triples. The ground state of Pt 2 is also determined by RESC-AIMP with the second-order complete active space perturbation method. The results show that scalar relativistic effects on the valence properties are well described by the RESC-AIMP method. The effect on the basis set superposition error on the spectroscopic constants is also examined.

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“…Absorption of a femtosecond laser pulse at 312 nm causes photoassociation from the essentially repulsive X0 g + state to the bound D 1 u state. 57,58 Excitation to the D 1 u state was experimentally confirmed by observation of the D f X molecular fluorescence as shown in Figure 4b. The spectrum produced by excitation at 266 nm (nanosecond pulse) is also presented in Figure 4c for comparison; this spectrum is characteristic of Hg 2 D f X fluorescence.…”

Section: Resultsmentioning

confidence: 81%

Femtosecond Dynamics of Unimolecular and Unrestricted Bimolecular Reactions

1998

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The results of two time-resolved experiments using femtosecond laser pulses are presented. In the first, molecular photoinduced detachment of I 2 from methylene iodide is studied. The progress of the reaction is monitored by selective detection of fluorescence from the iodine product; molecular dynamics are probed by depletion of the fluorescent state. Pump-probe spectroscopy of the halogen moiety following high-energy (12 eV) excitation reveals that the reaction proceeds by a concerted asynchronous mechanism. The second experiment is a real-time study of an unrestricted bimolecular reaction. In this process, gas phase mercury atoms are photoassociated to an electronically excited state using a femtosecond pulse; the real-time dynamics of the resulting excimers are probed by fluorescence depletion using a second pulse. Analysis of the rotational anisotropy in the nascent dimers reveals the degree of rotational excitation in the excited state and indicates the impact parameter selectivity of the photoassociation process.

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Experimental study of the cold mercury dimer

Cited by 77 publications

References 5 publications

Ground State Properties of Hg₂. 1. A Pseudopotential Configuration Interaction Study

Ground State Properties of Hg₂. 1. A Pseudopotential Configuration Interaction Study

The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian

Femtosecond Dynamics of Unimolecular and Unrestricted Bimolecular Reactions

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Experimental study of the cold mercury dimer

Cited by 77 publications

References 5 publications

Ground State Properties of Hg2. 1. A Pseudopotential Configuration Interaction Study

Ground State Properties of Hg2. 1. A Pseudopotential Configuration Interaction Study

The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian

Femtosecond Dynamics of Unimolecular and Unrestricted Bimolecular Reactions

Contact Info

Product

Resources

About

Ground State Properties of Hg₂. 1. A Pseudopotential Configuration Interaction Study

Ground State Properties of Hg₂. 1. A Pseudopotential Configuration Interaction Study