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hydrogen fluoride

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Constants of diatomic molecules

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: K.P. Huber and G. Herzberg

Data collected through January, 1977

Symbols used in the table of constants
SymbolMeaning
State electronic state and / or symmetry symbol
Te minimum electronic energy (cm-1)
ωe vibrational constant – first term (cm-1)
ωexe vibrational constant – second term (cm-1)
ωeye vibrational constant – third term (cm-1)
Be rotational constant in equilibrium position (cm-1)
αe rotational constant – first term (cm-1)
γe rotation-vibration interaction constant (cm-1)
De centrifugal distortion constant (cm-1)
βe rotational constant – first term, centrifugal force (cm-1)
re internuclear distance (Å)
Trans. observed transition(s) corresponding to electronic state
ν00 position of 0-0 band (units noted in table)
Diatomic constants for H19F
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
Rydberg 1Rydberg levels converging to the ground state of HF+ have been observed in the electronic energy loss spectrum.
D 1Sigma+ 1           D larrow X 
di Londardo and Douglas, 1973
C 1Pi (105820) [2636]   [16.0]     [1.049] C larrow X R 105090.8
di Lonardo and Douglas, 1972; di Londardo and Douglas, 1973
b 3Pi 2           b larrow X 
di Lonardo and Douglas, 1972
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
B 1Sigma+ 84776.65 1159.18 Z 18.005 3 0.184 4.0291 4 0.0177 5  1.932E-4 6  2.09086 B lrarrow X 7 R 83304.96 Z
Johns and Barrow, 1959; missing citation
AContinuous absorption starting at 60600 cm-1. 8
Safari, 1954
X 1Sigma+ 0 4138.32 9 Z 89.88 10  20.9557 9 11 12 0.798 13  21.51E-4 14  0.916808 15  
Mann, Thrush, et al., 1961; Herget, Deeds, et al., 1962; Fishburne and Rao, 1966; Webb and Rao, 1968
Rotation sp. 16 17
Rothschild, 1964; Revich and Stankevich, 1966; Mason and Nielsen, 1967
Mol. Beam el. Reson. 18
Weiss, 1963; Muenter and Klemperer, 1970; Muenter, 1972; de Leeuw and Dymanus, 1973
Mol. Beam magn. Reson. 19
Baker, Nelson, et al., 1961

Notes

1Two strong bands between 104000 and 116000 cm-1, not yet analysed.
2Absorption bands above 100000 cm-1, not yet analysed.
3The vibrational and rotational constants, were obtained from a fit to the seven lowest vibrational levels di Londardo and Douglas, 1973. See 7.
4RKR potential curves Fallon, Vanderslice, et al., 1960, di Londardo and Douglas, 1973.
5-0.000950(v+1/2)2 + 0.000060l(v+1/2)3; see 3.
6+0.182E-4(v+1/2) + 0.00551E-4(v+1/2)2; see 3.
7Very extensive band system (also called V-X) extending in absorption from 96000 to 117000, in emission from 36000 to 70000 cm-1. Strong perturbations above v'=27, but bands have been identified to v'=73. The B (or V) state was also observed in the electron energy loss spectrum Salama and Hasted, 1976.
8HF is quite transparent to 1650 Safari, 1954. Theoretical potential curves for three repulsive states (3Pi, 1Pi, 3Sigma+) arising from ground state atomic products were given by Dunning, 1976.
9Introduction of the Dunham correction Webb and Rao, 1968 gives omegae = 4138.767 Webb and Rao, 1968 and Be = 20.9561.
10+0.90(v+1/2)3 - 0.0ll0(v+1/2)4 - 0.00067(v+1/2)5, vleq9 Webb and Rao, 1968. A different formula for higher vibrational levels (vleq19) was derived by Johns and Barrow, 1959. All levels up to the last (v=19) are tabulated in di Londardo and Douglas, 1973).
11For v=14,...19 the rotational levels break off at decreasing J on account of predissociation by rotation. A few broadened lines near these limits have been observed di Londardo and Douglas, 1973. From the limiting curve the dissociation energy 47333 ± 60 cm-1 has been determined di Londardo and Douglas, 1973.
12RKR potential curves Fallon, Vanderslice, et al., 1960, di Londardo and Douglas, 1973, Dunham potential coefficients Webb and Rao, 1968, Ogilvie and Koo, 1976. Ab initio calculations of molecular constants Bondybey, Pearson, et al., 1972, Krauss and Neumann, 1974, Meyer and Rosmus, 1975, Dunning, 1976.
13+0.0127(v+1/2)2 - 0.00044(v+1/2)3 , from Webb and Rao, 1968.
14-0.68E-4(v+1/2)+0.029E-4(v+1/2)2, He = 1.59E-7; from Webb and Rao, 1968; see also Mann, Thrush, et al., 1961.
15Rot.-vibr. Sp. 22 23 17
16Laser emission in the pure rotation spectrum Deutsch, 1967.
17Rotation and rotation-vibration spectra in rare-gas matrices Mason, von Holle, et al., 1971.
18muel(v=0,J=1) = 1.82618 D Muenter and Klemperer, 1970, Muenter, 1972; gJ = 0.7410, quadrupole moment Thetam= 2.36E-26 esu cm2 de Leeuw and Dymanus, 1973; also nuclear spin - rotation and other hyperfine structure constants.
19Nuclear reorientation spectrum.
20From the limiting curve of dissociation for the ground state di Londardo and Douglas, 1973; see 11.
21From photoelectron spectra Walker, Dehmer, et al., 1973, Guyon, Spohr, et al., 1976. Earlier photoionization studies yielded 16.007 eV Berkowitz, Chupka, et al., 1971, a value strongly affected by the presence of autoionizing Rydberg levels in the threshold region Guyon, Spohr, et al., 1976. The second ionization potential (removal of a 3sigma electron) from the photoelectron spectrum Berkowitz, 1971, Guyon, Spohr, et al., 1976 is 19.118 eV in agreement with the value derived from the spectrum of HF+. The third and fourth ionization potentials (removal of a 2sigma and 1sigma electron, respectively) are 39.61 Banna and Shirley, 1975, Shaw and Thomas, 1975 and 694.25 eV Shaw and Thomas, 1975; these are vertical potentials from X-ray photoelectron spectra.
221-0, 2-0 bands studied in absorption under high resolution by Herget, Deeds, et al., 1962, Webb and Rao, 1968, 3-0, 4-0, 5-0 in the photographic infrared by Naude and Verleger, 1950, Fishburne and Rao, 1966. In emission, rotation-vibration bands have been studied by Mann, Thrush, et al., 1961 and Sileo and Cool, 1976, the latter extending the chemical laser emission, first observed in the 2-1 band by Kompa and Pimentel, 1967, to v=9 and Deltav=6. Electric discharge induced laser emission in the 3-2, 2-1, 1-0 bands, see Deutsch, 1967, 2, Coldhar, Osgood, et al., 1971.
23Line strengths, collision-broadened widths, dipole moment function Meredith, 1972, Spellicy, Meredith, et al., 1972, Lie, 1974, Rimpel, 1974, Sileo and Cool, 1976, Yardley and Balint-Kurti, 1976. The radiative lifetime of v=1 [P(4) line] is 6.16 ms Hinchen, 1974. Sileo and Cool, 1976 give a vibrational dipole moment matrix for v leq 9 based on intensity measurements in chemical laser emission.

References

Go To: Top, Constants of diatomic molecules, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

di Londardo and Douglas, 1973
di Londardo, G.; Douglas, A.E., The electronic spectrum of HF. I. The B1«SIGMA»+-X1«SIGMA»+ 1 band system, Can. J. Phys., 1973, 51, 434. [all data]

di Lonardo and Douglas, 1972
di Lonardo, G.; Douglas, A.E., Electronic spectra of HF and F2, J. Chem. Phys., 1972, 56, 5185. [all data]

Johns and Barrow, 1959
Johns, J.W.C.; Barrow, R.F., The ultra-violet spectra of HF and DF, Proc. R. Soc. London A, 1959, 251, 504. [all data]

Safari, 1954
Safari, E., Contribution a l'etude spectrale de l'acide fluorhydrique, Ann. Phys. (Paris), 1954, 9, 203. [all data]

Mann, Thrush, et al., 1961
Mann, D.E.; Thrush, B.A.; Lide, D.R., Jr.; Ball, J.J.; Acquista, N., Spectroscopy of fluorine flames. I. Hydrogen-fluorine flame and the vibration-rotation emission spectrum of HF, J. Chem. Phys., 1961, 34, 420. [all data]

Herget, Deeds, et al., 1962
Herget, W.F.; Deeds, W.E.; Gailar, N.M.; Lovell, R.J.; Nielsen, A.H., Infrared spectrum of hydrogen fluoride: line positions and line shapes. Part II. Treatment of data and results, J. Opt. Soc. Am., 1962, 52, 1113. [all data]

Fishburne and Rao, 1966
Fishburne, E.S.; Rao, K.N., Vibration rotation bands of HF, J. Mol. Spectrosc., 1966, 19, 290. [all data]

Webb and Rao, 1968
Webb, D.U.; Rao, K.N., Vibration rotation bands of heated hydrogen halides, J. Mol. Spectrosc., 1968, 28, 121. [all data]

Rothschild, 1964
Rothschild, W.G., Pure rotational absorption spectrum of hydrogen fluoride vapor between 22 and 250 «mu», J. Opt. Soc. Am., 1964, 54, 20. [all data]

Revich and Stankevich, 1966
Revich, V.E.; Stankevich, S.A., The rotational spectra of HF and DF molecules, Dokl. Phys. Chem. Engl. Transl., 1966, 170, 699, In original 1376. [all data]

Mason and Nielsen, 1967
Mason, A.A.; Nielsen, A.H., Rotational spectrum of hydrogen fluoride: frequencies and linewidths, J. Opt. Soc. Am., 1967, 57, 1464. [all data]

Weiss, 1963
Weiss, R., Stark effect and hyperfine structure of hydrogen fluoride, Phys. Rev., 1963, 131, 659. [all data]

Muenter and Klemperer, 1970
Muenter, J.S.; Klemperer, W., Hyperfine structure constants of HF and DF, J. Chem. Phys., 1970, 52, 6033. [all data]

Muenter, 1972
Muenter, J.S., Polarizability anisotropy of hydrogen fluoride, J. Chem. Phys., 1972, 56, 5409. [all data]

de Leeuw and Dymanus, 1973
de Leeuw, F.H.; Dymanus, A., Magnetic properties and molecular quadrupole moment of HF and HCl by molecular-beam electric-resonance spectroscopy, J. Mol. Spectrosc., 1973, 48, 427. [all data]

Baker, Nelson, et al., 1961
Baker, M.R.; Nelson, H.M.; Leavitt, J.A.; Ramsey, N.F., Nuclear magnetic interactions in hydrogen fluoride, Phys. Rev., 1961, 121, 807. [all data]

Fallon, Vanderslice, et al., 1960
Fallon, R.J.; Vanderslice, J.T.; Mason, E.A., Potential energy curves of hydrogen fluoride, J. Chem. Phys., 1960, 32, 698. [all data]

Salama and Hasted, 1976
Salama, A.; Hasted, J.B., Electron energy loss spectrum of hydrogen fluoride, J. Phys. B:, 1976, 9, 333. [all data]

Dunning, 1976
Dunning, T.H., Jr., The low-lying states of hydrogen fluoride: potential energy curves for the X1«SIGMA»+, 3«SIGMA»+, 3«PI», and 1«PI» states, J. Chem. Phys., 1976, 65, 3854. [all data]

Ogilvie and Koo, 1976
Ogilvie, J.F.; Koo, D., Dunham potential energy coefficients of the hydrogen halides and carbon monoxide, J. Mol. Spectrosc., 1976, 61, 332-336. [all data]

Bondybey, Pearson, et al., 1972
Bondybey, V.; Pearson, P.K.; Schaefer, H.F., III, Theoretical potential energy curves for OH, HF+, HF, HF-, NeH+, and NeH, J. Chem. Phys., 1972, 57, 1123. [all data]

Krauss and Neumann, 1974
Krauss, M.; Neumann, D., Multi-configuration self-consistent-field calculation of the dissociation energy and electronic structure of hydrogen fluoride, Mol. Phys., 1974, 27, 917. [all data]

Meyer and Rosmus, 1975
Meyer, W.; Rosmus, P., PNO-Cl and CEPA studies of electron correlation effects. III. Spectroscopic constants and dipole moment functions for the ground states of the first-row and second-row diatomic hydrides, J. Chem. Phys., 1975, 63, 2356. [all data]

Deutsch, 1967
Deutsch, T.F., Laser emission from HF rotational transitions, Appl. Phys. Lett., 1967, 11, 18. [all data]

Mason, von Holle, et al., 1971
Mason, M.G.; von Holle, W.G.; Robinson, D.W., Mid- and far-infrared spectra of HF and DF in rare-gas matrices, J. Chem. Phys., 1971, 54, 3491. [all data]

Walker, Dehmer, et al., 1973
Walker, T.E.H.; Dehmer, P.M.; Berkowitz, J., Rotational band shapes in photoelectron spectroscopy: HF DF, J. Chem. Phys., 1973, 59, 4292. [all data]

Guyon, Spohr, et al., 1976
Guyon, P.-M.; Spohr, R.; Chupka, W.A.; Berkowitz, J., Threshold photoelectron spectra of HF, DF, and F2, J. Chem. Phys., 1976, 65, 1650-1658. [all data]

Berkowitz, Chupka, et al., 1971
Berkowitz, J.; Chupka, W.A.; Guyon, P.M.; Holloway, J.H.; Spohr, R., Photoionization mass spectrometric study of F2, HF, and DF, J. Chem. Phys., 1971, 54, 5165. [all data]

Berkowitz, 1971
Berkowitz, J., Experimental potential energy curves for X2{PI} and 2«SIGMA»+ states of HF+, Chem. Phys. Lett., 1971, 11, 21. [all data]

Banna and Shirley, 1975
Banna, M.S.; Shirley, D.A., Molecular photoelectron spectroscopy at 132.3 eV. The second-row hydrides, J. Chem. Phys., 1975, 63, 4759. [all data]

Shaw and Thomas, 1975
Shaw, R.W., Jr.; Thomas, T.D., Auger electron spectrum and ionization potentials of the HF molecule, Phys. Rev. A:, 1975, 11, 1491. [all data]

Naude and Verleger, 1950
Naude, S.M.; Verleger, H., The vibration-rotation bands of the hydrogen halides HF, H35Cl, H37Cl, H79Br, H81Br and H127I, Proc. Phys. Soc. London Sect. A, 1950, 63, 470. [all data]

Sileo and Cool, 1976
Sileo, R.N.; Cool, T.A., Overtone emission spectroscopy of HF and DF: vibrational matrix elements and dipole moment function, J. Chem. Phys., 1976, 65, 117. [all data]

Kompa and Pimentel, 1967
Kompa, K.L.; Pimentel, G.C., Hydrofluoric acid chemical laser, J. Chem. Phys., 1967, 47, 857. [all data]

Deutsch, 1967, 2
Deutsch, T.F., Molecular laser action in hydrogen and deuterium halides, Appl. Phys. Lett., 1967, 10, 234. [all data]

Coldhar, Osgood, et al., 1971
Coldhar, J.; Osgood, R.M., Jr.; Javan, A., Observation of intense superradiant emission in the high-gain infrared transitions of HF and DF molecules, Appl. Phys. Lett., 1971, 18, 167. [all data]

Meredith, 1972
Meredith, R.E., Strengths and widths in the first overtone band of hydrogen fluoride, J. Quant. Spectrosc. Radiat. Transfer, 1972, 12, 485. [all data]

Spellicy, Meredith, et al., 1972
Spellicy, R.L.; Meredith, R.E.; Smith, F.G., Strengths and collision broadened widths in the second overtone band of hydrogen fluoride, J. Chem. Phys., 1972, 57, 5119. [all data]

Lie, 1974
Lie, G.C., Study of the theoretical dipole moment function and infrared transition matrix for the X1«SIGMA»+ state of the HF molecule, J. Chem. Phys., 1974, 60, 2991. [all data]

Rimpel, 1974
Rimpel, G., Linienstarken in der 4-0- und 5-0-Rotationsschwingungsbande von Fluorwasserstoff, Z. Naturforsch. A, 1974, 29, 588. [all data]

Yardley and Balint-Kurti, 1976
Yardley, R.N.; Balint-Kurti, G.G., Ab initio valence-bond calculations on HF, LiH, LiH+ and LiF, Mol. Phys., 1976, 31, 921. [all data]

Hinchen, 1974
Hinchen, J.J., Determination of vibration-rotation line strengths for HF and DF by use of an HF/DF cw laser, J. Opt. Soc. Am., 1974, 64, 1162. [all data]


Notes

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