Predictions for the observation of KRb spectra under cold conditions

Beuc, Robert; Movre, M.; Ban, Ticijana; Pichler, Goran; Aymar, M; Dulieu, Olivier; Ernst, Wolfgang

doi:10.1088/0953-4075/39/19/s26

Cited by 28 publications

(25 citation statements)

References 35 publications

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“…8 The middle portion of the spectrum is clearly related to the presence of both K and Rb. No transition of the bare triplet dimer is present in this region according to calculated potential energy curves, 25,26 thus suggesting that larger heteronuclear adducts must be responsible for the signal. The traces in the lower panel of Fig.…”

Section: B Msbd For Overlapping Bands Between 11 490 and 12 200 CM −1mentioning

confidence: 92%

“…We ruled out dimer transitions, which are not expected in this spectral region. 25,26 The peak at 14 543 cm −1 was probed by depletion at 13 625 cm −1 , the maximum of the KRb 1 3 ⌸ ← 1 3 ⌺ + transition 19 and at 11 944 cm −1 , the maximum of the K 2 Rb band. The first revealed no change, while the latter resulted in a signal reduction of 37%, thus we assign the probed band to K 2 Rb.…”

Section: Two-laser Beam Depletion At Mixed Trimer Bands Between 14 00mentioning

confidence: 99%

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High-spin alkali trimers on helium nanodroplets: Spectral separation and analysis

Nagl

Auböck

Hauser

et al. 2008

The Journal of Chemical Physics

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Electronic excitation spectra of homo- (K(3),Rb(3)) and heteronuclear (K(2)Rb,KRb(2)) alkali trimers in the high-spin quartet state have been investigated in a broad spectral range (10,600-17,400 cm(-1)). Ten new bands showing laser induced fluorescence (LIF) were measured. Due to the pickup statistics, overlapping spectra of all possible oligomers are present at once, complicating the unraveling and assignment of individual spectra. To circumvent the problem, two variations of beam depletion spectroscopy were employed in addition to the conventional analysis of the relation between signal and pickup pressure: A two-laser V-type double resonance scheme combining beam depletion with LIF, and a mass selective beam depletion scheme. In principle, these allow accurate separation of an arbitrary number of overlapping spectra. The benefits and drawbacks of each method are discussed. Assignment to electronic states is achieved by comparison with ab initio complete active space self-consistent field calculations of the excited electronic level structure of the molecules.

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Section: B Msbd For Overlapping Bands Between 11 490 and 12 200 CM −1mentioning

confidence: 92%

Section: Two-laser Beam Depletion At Mixed Trimer Bands Between 14 00mentioning

confidence: 99%

High-spin alkali trimers on helium nanodroplets: Spectral separation and analysis

Nagl

Auböck

Hauser

et al. 2008

The Journal of Chemical Physics

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“…The second interaction term in Eq. (2) is the polarization term which describes, amongst others, core-valence correlation effects [20] and, in the case of atom A, is taken as…”

Section: Methodsmentioning

confidence: 99%

“…[17][18][19]), as well as spectra observation under cold conditions (e.g. [20]). Recently, Stwalley et al [21] analyzed pathways for direct photoassociative formation of ultracold heteronuclear alkali metal dimers including KRb.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study of highly-excited states of KRb molecule

2013

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Abstract:Semi-empirical adiabatic potential energy curves of highly excited states of the KRb molecule are calculated as a function of the internuclear distance R over a wide range from 3 to 150 0 . The diatomic molecule is treated as an effective two-electron system by using the large core pseudopotentials and core polarization potentials. All calculations are performed by using the nonrelativistic CASSCF/MRCI method with accurate basis set functions. The spectroscopic constants of the calculated electronic states agree well with experimental data, including the recent ones from Lee et al., and with available theoretical results. 31.15.Ar, 31.15.Ne, 31.25.Nj, 32.80.Pj, 33.80.Ps, 34.20.Cf PACS (2008): Keywords:configuration interaction method • adiabatic approximation • potential energy curves • spectroscopic parameters • pseudopotentials © Versita sp. z o.o.

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“…The comprehensive set of non-relativistic PECs, permanent and transition dipole moments for the ground and excited states of KRb are available 11,[21][22][23][24][25] as well. The SOC effect has been included into ab initio calculations in Refs.…”

Section: Introductionmentioning

confidence: 99%

Twofold diabatization of the KRb(1–2)Π1complex in the framework ofab initioand deperturbation approaches

2016

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The twofold diabatization of the KRb (1 ∼ 2) We performed a diabatization of the mutually perturbed 1 1 Π and 2 1 Π states of KRb based on both electronic structure calculation and direct coupled-channel deperturbation analysis of experimental energies. The potential energy curves (PECs) of the diabatic states and their scalar coupling were constructed from the ab initio adiabatic PECs by analytically integrating the radial ψ ad 1 |∂/∂R|ψ ad 2 matrix element obtained by a finite-difference method. The diabatic potentials and electronic coupling function were refined by the least squares fitting of the rovibronic termvalues of the 1 1 Π ∼ 2 1 Π complex. The empirical PECs combined with the coupling function as well as the diabatized spin-orbit coupling and transition dipole matrix elements are useful for further deperturbation treatment of both singlet and triplet states manifold. I. INTRODUCTIONThe accurate representation of the interacting electronic states plays a key role in understanding the detailed mechanism of the photo and collisionally induced chemical reactions. The singlet-triplet levels of alkali metal dimers serve as an intermediate state in the two step optical transformation of the weakly bound atomic pairs into the absolute ground X 1 Σ + (v = 0, J = 0) molecular state 1,2 . To suppress the undesired spontaneous transitions to the low-lying states a coherent stimulated Raman adiabatic passage 3 (STIRAP) is often used.The photoassociative production and trapping of ultracold KRb molecules has been performed 4 . The resonance coupling of the B(1) 1 Π and 2 1 Π states of KRb (see, Fig. 1) is found to be a promising pathway for direct photoassociative formation of the X(0, 0) ultracold molecules 5 . The rigorous multi-channel modeling of the laser formation of vibrationally cold KRb molecules has been accomplished in Ref. 6 9,10 to the lowest X(0, 0) level through the B 1 Π ∼ c 3 Σ + levels located near the second dissociation threshold.A comprehensive review of modern spectroscopic studies of the KRb electronic states can be found in the ebook 12 . The mutually perturbed 1 1 Π and 2 1 Π states converging to the second K(4 2 S)+Rb(5 2 P) and third K(4 2 P)+Rb(5 2 S) dissociation thresholds were investigated 13,14 using Doppler-free optical-optical double resonance polarization spectroscopy (OODRPS). In the sub- 15,16 included in the present CC deperturbation analysis. The inset enlarges the region in the vicinity of the crossing point of V1(R) and V2(R) diabatic PECs.The adiabatic potentials, permanent and transition dipole moments for the radially coupled 1 1 Π and 2 1 Π states were first ab initio calculated in Refs 19 and 20. The comprehensive set of non-relativistic PECs, permanent and transition dipole moments for the ground and excited states of KRb are available 11,21-25 as well. The SOC effect has been included into ab initio calculations in Refs. 6,11,24,and 26. Among other alkali diatomics, the KRb molecule stands out because of the high density of the electronic states belonging to both...

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Predictions for the observation of KRb spectra under cold conditions

Cited by 28 publications

References 35 publications

High-spin alkali trimers on helium nanodroplets: Spectral separation and analysis

High-spin alkali trimers on helium nanodroplets: Spectral separation and analysis

Theoretical study of highly-excited states of KRb molecule

Twofold diabatization of the KRb(1–2)Π1complex in the framework ofab initioand deperturbation approaches

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