Centrifugal distortion effects in the hyperfine spectrum of KCl

Nitz, D. E.; Cederberg, J.; Kotz, Arthur; Hetzler, Keith; Aakre, Thor; Walhout, Timothy

doi:10.1016/0022-2852(84)90282-0

Cited by 23 publications

(8 citation statements)

References 7 publications

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“…As mentioned earlier, we anticipated that the eQq constants of an alkali metal would take a value close to that in the corresponding alkali halide: 05.6698 and 04.93259 MHz for 23 Na in NaCl (19,20) and NaBr (21), respectively, and 05.656 and 05.0151 MHz for 39 K in KCl (22,23) and KBr (24), respectively. On the other hand, the eQq constant of boron would be quite small because the BH 4 anion would take an almost tetrahedral structure.…”

Section: Resultsmentioning

confidence: 79%

Fourier Transform Microwave Measurements of the Quadrupole Hyperfine Structure of NaBH4and KBH4

Kawashima

Ohshima

Endo

et al. 1995

Journal of Molecular Spectroscopy

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Section: Resultsmentioning

confidence: 79%

Fourier Transform Microwave Measurements of the Quadrupole Hyperfine Structure of NaBH4and KBH4

Kawashima

Ohshima

Endo

et al. 1995

Journal of Molecular Spectroscopy

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“…In this paper, we present the results of an examination of the hyperfine spectra of the molecules KBr and KI, continuing our extended investigation [1][2][3][4][5][6][7][8][9][10] of alkali halide molecules using an electric resonance molecular beam spectrometer. The experimental details as they relate to the current experiments are described in a document included in Supplementary material.…”

Section: Introductionmentioning

confidence: 88%

Hyperfine spectra of KBr and KI

Cederberg

Randolph

McDonald

et al. 2008

Journal of Molecular Spectroscopy

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“…Isotropic indirect nuclear spin-spin coupling constants (J iso , or c 4 ) have been reported for the following alkali metal halides: LiF, 96 LiBr, 97 LiI, 98 NaF, 99 NaCl, 100 NaBr, 101 KF, 102 KCl, 103 KBr, 28 KI, 28 RbF, 104 RbCl, 105 CsF, 95 and CsCl. 106 Often, the dependence of c 4 on the rotational-vibrational state is reported.…”

Section: Experimental Spin-spin Coupling Tensor Data For Diatomic Alkmentioning

confidence: 99%

“…28,102,103 This provides an opportunity to discuss the experimental trends in K iso and DK. Known periodic trends in spin-spin coupling tensors 21,107 suggest that reduced coupling constants and coupling anisotropies should increase with increasing atomic number.…”

Section: Experimental Spin-spin Coupling Tensor Data For Diatomic Alkmentioning

confidence: 99%

“…The measured value of c 4 for 39 K 35 Cl in fact has an error of only 6 Hz, but the mean value itself is just 9 Hz. 103 Also shown in the figure is the trend in the values of DK for the potassium halides. Again, an increase with increasing atomic number of the halogen is observed, e.g., DK(KF) = 236.73 Â 10 19 T 2 J -1 and DK(KI) = 769.55 Â 10 19 T 2 J -1 .…”

Section: Experimental Spin-spin Coupling Tensor Data For Diatomic Alkmentioning

confidence: 99%

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Relativistic hybrid density functional calculations of indirect nuclear spin–spin coupling tensors — Comparison with experiment for diatomic alkali metal halides^,

Bryce

Autschbach

2009

Can. J. Chem.

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The accurate calculation of the isotropic (Jiso) and anisotropic (DJ) parts of indirect nuclear spin-spin coupling tensors is a stringent test for quantum chemistry, particularly for couplings involving heavy isotopes where relativistic effects and relativity -electron correlation cross terms are expected to play an important role. Experimental measurements on diatomic molecules in the gas phase offer ideal data for testing the success of computational approaches, since the data are essentially free from intermolecular effects, and precise coupling anisotropies may be reliably extracted in favourable cases. On the basis of available experimental molecular-beam coupling-tensor parameters for diatomic alkali metal halides, we tabulate known values of Jiso and, taking rotational-vibrational corrections to the direct dipolar coupling constant into account, precise values of DJ are determined for the ground rovibrational state. First-principles calculations of the coupling tensors were performed using a recently developed program based on hybrid density functional theory using the twocomponent relativistic zeroth-order regular approximation (ZORA). Experimental trends in Jiso and DJ are reproduced with correlation coefficients of 0.993 and 0.977, respectively. Periodic trends in the coupling constants and their dependence on the product of the atomic numbers of the coupled nuclei are discussed. Finally, the hybrid functional method is also successfully tested against experimental data for a series of polyatomic xenon fluorides and group-17 fluorides.Résumé : Le calcul précis des parties isotropes (J iso ) et anisotropes (DJ) des tenseurs de couplage spin-spin nucléaire indirect est un test rigoureux pour la chimie quantique, en particulier pour les couplages impliquant des isotopes lourds pour lesquels on peut s'attendre à ce qu'il y ait un rôle important de jouer par les effets relativistes et les effets dus aux termes croisés de la relativité et la corrélation électronique. Des mesures expérimentales sur des molécules diatomiques, en phase gazeuse, fournissent les données idéales pour vérifier les résultats des approches théoriques puisque les données ne comportent pratiquement aucun effet intermoléculaire et que dans les cas favorables il est possible d'en extraire des anisotropies de couplage fiables. Sur la base des paramètres de tenseur de couplage obtenus à partir d'une expérience faisceau molécu-laire pour des halogénures diatomiques de métaux alcalins, on a préparé un tableau des valeurs connues de Jiso et, prenant en compte les corrections rotationnelles-vibrationnelles pour la constante de couplage dipolaire directe, on a déterminé des valeurs précises de DJ pour l'état vibrationel fondamental. On a aussi effectué des calculs à base de principes premiers des tenseurs de couplage en faisant appel à un programme développé récemment et basé sur une théorie hybride de la fonctionnelle de la densité utilisant une approximation régulière d'ordre zéro relativiste à deux composantes « ZORA ». Les valeurs expériment...

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Centrifugal distortion effects in the hyperfine spectrum of KCl

Cited by 23 publications

References 7 publications

Fourier Transform Microwave Measurements of the Quadrupole Hyperfine Structure of NaBH4and KBH4

Fourier Transform Microwave Measurements of the Quadrupole Hyperfine Structure of NaBH4and KBH4

Hyperfine spectra of KBr and KI

Relativistic hybrid density functional calculations of indirect nuclear spin–spin coupling tensors — Comparison with experiment for diatomic alkali metal halides^,

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Centrifugal distortion effects in the hyperfine spectrum of KCl

Cited by 23 publications

References 7 publications

Fourier Transform Microwave Measurements of the Quadrupole Hyperfine Structure of NaBH4and KBH4

Fourier Transform Microwave Measurements of the Quadrupole Hyperfine Structure of NaBH4and KBH4

Hyperfine spectra of KBr and KI

Relativistic hybrid density functional calculations of indirect nuclear spin–spin coupling tensors — Comparison with experiment for diatomic alkali metal halides,

Contact Info

Product

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Relativistic hybrid density functional calculations of indirect nuclear spin–spin coupling tensors — Comparison with experiment for diatomic alkali metal halides^,