Microwave Spectra of the Alkali Halides

Hönig, A.; Mandel, M.; Stitch, M. L.; Townes, C. H.

doi:10.1103/physrev.96.629

Cited by 222 publications

(60 citation statements)

References 30 publications

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“…Early measurements 4 of microwave spectra yielded a few frequencies of lines for pure rotational spectra, four lines for 23 Na 35 Cl up to v = 3 and three lines for 23 Na 37 Cl up to v = 2, all for J = 2 ¬ J = 1 and with maximum relative precision~3´10 -6 . Subsequent extension 5 of measurements in a range [7,24] pled in vibration-rotational transitions was much greater in turn, as specified above.…”

Section: Analysis Of Spectramentioning

confidence: 99%

“…Such a heated sample can emit radiation resulting from discrete vibration-rotational transitions from many states thermally populated under those conditions, 3 but spectra in absorption in microwave, millimetre-wave and infrared regions are also readily observable with appropriate instruments. [4][5][6][7] For rotational transitions, quantum number J for rotational angular momentum alters by only one unit, whereas for all observed vibration-rotational transitions vibrational quantum number v concurrently alters by only one unit. 3,6 Reported spectra involve vibrational and rotational states with maximum values v = 8 and J = 118, respectively.…”

Section: Introductionmentioning

confidence: 98%

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Analysis of Pure Rotational and Vibration-rotational Spectra of NaCl X¹Σ⁺and Quantum-chemical Calculation of Related Molecular Properties

Ogilvie

Jensen

Sauer

2005

Jnl Chinese Chemical Soc

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We fitted published frequency and wave number data for pure rotational and vibration-rotational spectra, respectively, of 23 Na 35 Cl and 23 Na 37 Cl to derive parameters related to potential energy and to the rotational g factor. For comparison with these experimental data we undertook quantum-chemical computation of adiabatic corrections, rotational and vibrational g factors, electric dipolar moment and its derivative as a function of internuclear distance in a range near Re as a test of an algebraic approach to spectral analysis; experimental, 0.0287 ± 0.0014, and calculated, 0.02149, values of gr at R e are in moderate agreement. The combined results are discussed from a point of view of computational spectrometry.

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Section: Analysis Of Spectramentioning

confidence: 99%

Section: Introductionmentioning

confidence: 98%

Analysis of Pure Rotational and Vibration-rotational Spectra of NaCl X¹Σ⁺and Quantum-chemical Calculation of Related Molecular Properties

Ogilvie

Jensen

Sauer

2005

Jnl Chinese Chemical Soc

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“…The B3LYP calculation results are used as the input for the Level 8.0 to solve the nuclear Schrödinger equation and to calculate the spectroscopic constants. The calculated spectroscopic constants (including R e , D e , B e , ω e and ω e χ e , of all molecules in the ground states, the existing experimental results [3,4,17,24]with our calculationsare summarized in (Tables 3 -5). These tables show that the equilibrium bond distances (R e ) decrease from 6-311++G(df, pd) to 6-311++G(3df, 3pd) for all molecules, which are in agreement with the experimental values.…”

Section: Resultsmentioning

confidence: 99%

“…Also, the HOMO-LUMO gap is used to determine the hardness ( ), and tow electronic properties can yield from this study (softness (s) and electrophilic (W)) [16]. In alkali halides molecules, binding energies are usually represented in (I) charge-charge interaction, (II) charge-dipole interaction, dipole-dipole interaction, (III) a Van der Waals attraction, (IV) kinetic energy terms as the difference in rotational energy, vibrational energy and translational energy [17].…”

Section: Introductionmentioning

confidence: 99%

Study of Molecular and Electronic Properties of Some Diatomic Molecules

Ayyash¹

2017

JMES

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The theoretical calculations for ionization energies, electron affinities, electronegativities, hardnesses, softness, electrophilic index, HOMO and LUMO energies, and energy gap for alkali halides molecules (LiBr, NaBr and KBr) were done with the commonly used B3LYP and by using (DFT ) level of theory using the basis set 6-311G(d, p). The results are in good agreement with the experimental measurements. Binding energies for these molecules were performed by using equation depending on dissociation energies, ionization energies, and electron affinities. The geometrics properties of these molecules in their ground state are determined by (DFT) method. Some of the parameters and potential energies are determined by applying for the theoretical program. The results show that the potential energy curve matches well with the fitting curve.

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“…We calculated the geometry and the fundamental vibrational frequencies for all four kinds of species using ab initio methods and compared the results with the former experimental [17][18][19] and calculated [20][21][22][23] structural data for LiI(g) and Li 2 I 2 (g). The geometry of Li 3 I 3 (g) was calculated by Welch et al, 22 as well as by Ramondo et al, 23 but only the latter authors provided the geometry of Li 4 I 4 (g).…”

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confidence: 99%

The evaporation thermodynamics of lithium iodide. Mass spectrometric andab initio studies

Bencze

Lesar

Popović

1998

Rapid Commun. Mass Spectrom.

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The vaporization of LiI was investigated in the range between 583 and 726 K by Knudsen effusion mass spectrometry (KEMS). The ionization or the appearance energies (IE or AE) of all kinds of ions formed from the equilibrium vapour over solid lithium iodide were determined using Vogt and Pascual's deconvolution method. For the determination of vapour pressure two methods, viz. mass-loss Knudsen effusion and Knudsen effusion mass spectrometry were applied. The mean natural logarithms of the equilibrium vapour pressures (in Pa) of monomer and all kinds of oligomers, that can be detected using KEMS, as a function of temperature, can be expressed as follows: ln p LiI À22240 AE 450aT 28X03 AE 0X66 between 583 and 723 K ln p Li 2 I 2 g À21940 AE 390aT 28X46 AE 0X60 between 583 and 726 K ln p Li 3 I 3 g À27300 AE 660aT 31X5 AE 1X1 between 643 and 726 K ln p Li 4 I 4 g À24820 AE 540aT 25X65 AE 0X66 between 668 and 726 K The molecular structure and the harmonic vibrational frequencies of (LiI) n species (n = 1,2,3,4) were predicted using ab initio molecular orbital methods. Both the bond dissociation energies and the enthalpy changes of dissociation of (LiI) n oligomers were evaluated and compared with the measured enthalpy change data. Using the calculated geometry and the vibration frequencies, the thermodynamic functions of (LiI) n could be calculated, making it possible to compare the second and third law thermodynamic data. # 1998 John Wiley & Sons, Ltd. Received 24 February 1998; Revised 7 May 1998; Accepted 25 May 1998 The vaporization of LiI has been previously studied by a very limited number of investigators using Knudsen effusion mass spectrometry.1-3 For the determination of the partial pressures and the thermodynamic properties of the species present in the equilibrium vapour over condensed LiI, as a first step, the assignment of the ions formed by electron impact has to be determined. Literature values for ionization (IE) and appearance energies (AE) can be found in the articles of Friedman 1 and Platel, 4 but appropriate values for tetrameric ions have not been determined so far. The latter authors determined the values of IE and of AE using the vanishing current and linear extrapolation methods, respectively. We have shown in several articles [5][6][7] that linear extrapolation is not a suitable method in most cases. Instead of linear extrapolation Vogt and Pascual's deconvolution method 8 was applied in the present study. Since the determination of ionization and appearance energies does not provide quantitative information concerning the neutral precursors of the ions, Gorokhov 2 and Berkowitz et al.3 used a double-oven Knudsen apparatus for the apportionment of the total ion currents. A double-oven Knudsen apparatus was first used by Miller and Kusch. 9 Milne 10 derived a relationship for the determination of the relative cross section of a dimeric molecule to that of a monomeric one, assuming chemical equilibrium in the gas phase and viscous flow between the two compartments of the cell (the mea...

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Microwave Spectra of the Alkali Halides

Cited by 222 publications

References 30 publications

Analysis of Pure Rotational and Vibration-rotational Spectra of NaCl X¹Σ⁺and Quantum-chemical Calculation of Related Molecular Properties

Analysis of Pure Rotational and Vibration-rotational Spectra of NaCl X¹Σ⁺and Quantum-chemical Calculation of Related Molecular Properties

Study of Molecular and Electronic Properties of Some Diatomic Molecules

The evaporation thermodynamics of lithium iodide. Mass spectrometric andab initio studies

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Microwave Spectra of the Alkali Halides

Cited by 222 publications

References 30 publications

Analysis of Pure Rotational and Vibration-rotational Spectra of NaCl X1Σ+and Quantum-chemical Calculation of Related Molecular Properties

Analysis of Pure Rotational and Vibration-rotational Spectra of NaCl X1Σ+and Quantum-chemical Calculation of Related Molecular Properties

Study of Molecular and Electronic Properties of Some Diatomic Molecules

The evaporation thermodynamics of lithium iodide. Mass spectrometric andab initio studies

Contact Info

Product

Resources

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Analysis of Pure Rotational and Vibration-rotational Spectra of NaCl X¹Σ⁺and Quantum-chemical Calculation of Related Molecular Properties

Analysis of Pure Rotational and Vibration-rotational Spectra of NaCl X¹Σ⁺and Quantum-chemical Calculation of Related Molecular Properties