Unravelling Complex Spectra of a Simple Molecule: REMPI Study of the 420 nm Band System of KRb

Lee, Yonghoon; Yoon, Young-Gui; Kim, Jin‐Tae; Lee, Sungyul; Kim, BongSoo

doi:10.1002/cphc.201000989

Cited by 5 publications

(5 citation statements)

References 27 publications

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“…Low-lying KRb triplet terms have been investigated by Pashov et al [13] (1 3 R + ), Kobayashi et al [15] (1 3 G), Amiot [11] (2 3 R + ), Lee et al [12,17], Kim et al [23] (3 3 R + ), Banerjee et al [14] (2 3 R + , 1 1 G) and Kim et al [23] (2 3 G). Highly-excited states of the KRb molecule were studied in [8,12,21,23,25,27,29,43].…”

Section: Introductionmentioning

confidence: 99%

Ab initio multi-reference perturbation theory calculations of the ground and low-lying electronic states of the KRb molecule

Shundalau

Pitsevich

Malevich

et al. 2016

Computational and Theoretical Chemistry

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The potential energy curves of the low-lying electronic states correlating up to the limit K(4p) + Rb(5s) of KRb molecule have been calculated using the multi-reference perturbation theory method at the CASSCF/ XMCQDPT2 level of theory without and with spin-orbit coupling. The calculated parameters of the ground X 1 R + state are in the best agreement among all previously performed ab initio calculations for the KRb molecule. The calculated vibrational intervals of the ground electronic term of the 39 K 85 Rb molecule describe the experiment with the accuracy within ±1 cm À1 . The calculated intensities of the 2 1 R + (v 0 = 3, J 0 = 26) ? X 1 R + (v 00 = 0. . .24, J 00 = 25, 27) transitions satisfactory reflect the experimentally observed intensities distribution.

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Section: Introductionmentioning

confidence: 99%

Ab initio multi-reference perturbation theory calculations of the ground and low-lying electronic states of the KRb molecule

Shundalau

Pitsevich

Malevich

et al. 2016

Computational and Theoretical Chemistry

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“…Polar alkali molecules, and in particular KRb, have recently been the object of intensive experimental [1][2][3][4][5][6][7][8][9][10][11][12] and theoretical [13][14][15][16] studies. For instance, the KRb molecule often serves as an example of a reactive species in order to explain the collision rates of trapped and ultracold polar molecules (e.g.…”

Section: Introductionmentioning

confidence: 99%

“…Recently, Stwalley et al [21] analyzed pathways for direct photoassociative formation of ultracold heteronuclear alkali metal dimers including KRb. Moreover, the very recent experimental investigations of Lee et al [11,12] provide a valuable opportunity to test the accuracy of our computational methods applied to highly excited states.…”

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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“…Since Ross et al 8 first reported high-resolution spectroscopic information on the ground state of KRb, its visible and near infrared spectrum 3,[8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23] has become the best understood of the heteronuclear alkali dimers, partially because highly accurate ab initio calculations 24,25 of the electronic states are also available.…”

Section: Introductionmentioning

confidence: 99%

“…Thus, it is worthwhile to combine several experimental methods to more completely study the full range of the potentials. 3,26 High-resolution spectroscopic information on the ground and excited electronic states of KRb has been accumulated using KRb molecules formed in a heat-pipe oven, 8,10,12,13,15,16,27,28 in a supersonic molecular beam (MB), 3,[18][19][20][21][22] in photoassociation (PA) of ultracold atoms, 11 and in the spectra of ultracold molecules (UMs) 3,9,17,23 formed from the radiative decay of levels formed by PA. While the first two approaches provide information primarily at short range near the equilibrium distance of the ground state, the latter two provide information primarily at long range, but with some overlap at intermediate range.…”

Section: Introductionmentioning

confidence: 99%

Spectroscopic investigation of the A and 3 1Σ+ states of 39K85Rb

Kim

Lee

Kim

et al. 2012

The Journal of Chemical Physics

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By using a combination of molecular beam (MB) excitation spectra and two distinct ultracold molecule excitation spectra (UM+ and UM-), we have assigned high vibrational levels of the A and 3 (1)Σ(+) states from absorption spectra of the mutually strongly perturbed A (1)Σ(+) - 3 (1)Σ(+) - 1 (1)Π - 2 (3)Σ(+) - b (3)Π states of ultracold (39)K(85)Rb molecules in the energy region between 15,116 and 16,225 cm(-1) above the minimum of the ground X (1)Σ(+) state. The ultracold molecules (UM+ and UM-) are formed by radiative decay following photoassociation (PA) to a specific level of the 3(0(+)) state (UM+) or to a specific level of the 3(0(-)) state (UM-). We observe that the A and 3 (1)Σ(+) states are observable in the UM+ spectra, but absent from the UM- spectra. This is explained by considering Hund's case (c) selection rules and transition dipole moments between the upper excited A (1)Σ(+) (2(0(+))) state and the three Ω components (0(+), 0(-), and 1) at the ground-state dissociation limit. We propose further investigations of the extended potential wells of the A and 3 (1)Σ(+) states by combining short-range MB excitation spectra in a narrow Franck-Condon (FC) window near R(e) of the X (1)Σ(+) state, and long-range UM (and PA) excitation spectra, which have much larger FC windows.

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Unravelling Complex Spectra of a Simple Molecule: REMPI Study of the 420 nm Band System of KRb

Cited by 5 publications

References 27 publications

Ab initio multi-reference perturbation theory calculations of the ground and low-lying electronic states of the KRb molecule

Ab initio multi-reference perturbation theory calculations of the ground and low-lying electronic states of the KRb molecule

Theoretical study of highly-excited states of KRb molecule

Spectroscopic investigation of the A and 3 1Σ+ states of 39K85Rb

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