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Barium monohydroxide


Gas phase thermochemistry data

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References, Notes

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

Quantity Value Units Method Reference Comment
Deltafgas-226.44kJ/molReviewChase, 1998Data last reviewed in December, 1975
Quantity Value Units Method Reference Comment
gas,1 bar252.86J/mol*KReviewChase, 1998Data last reviewed in December, 1975

Gas Phase Heat Capacity (Shomate Equation)

Cp° = A + B*t + C*t2 + D*t3 + E/t2
H° − H°298.15= A*t + B*t2/2 + C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 − E/(2*t2) + G
    Cp = heat capacity (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 298. - 6000.
A 51.94740
B 2.518601
C 0.667164
D -0.085729
E -0.581994
F -244.0060
G 311.6700
H -226.4400
ReferenceChase, 1998
Comment Data last reviewed in December, 1975

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Vibrational and/or electronic energy levels, References, Notes

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

Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

IE (eV) Method Reference Comment
4.4 ± 0.2EIMurad, 1981LLK
5.3 ± 0.1DERKelly and Padley, 1970RDSH
5. ± 1.EIStafford and Berkowitz, 1964RDSH

Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References, Notes

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

Data compiled by: Marilyn E. Jacox

State:   D


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 23057 gas D-X 413 454 Pooley, Beardah, et al., 1998


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

Pi 2 Bend 290 T gas LF Pooley, Beardah, et al., 1998
Sigma+ 3 BaO stretch 563 gas LF Pooley, Beardah, et al., 1998

State:   C


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

gas C-X James and Sugden, 1955
Pooley, Beardah, et al., 1998

State:   B


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 13200.007 ± 0.002 gas B-X 710 757 Kinsey-Nielsen, Brazier, et al., 1986
Gustavsson, Alcaraz, et al., 1991
Tx = 13105 ± 15 Kr B-X Douglas, Hauge, et al., 1984


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

Sigma+ 3 BaO stretch 461.0 ± 0.3 gas LF Kinsey-Nielsen, Brazier, et al., 1986

State:   A


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 11763.24 gas A-X 827 874 Fernando, Douay, et al., 1990
Wang, Tandy, et al., 2008
Frey and Steimle, 2011
Tx = 11892 ± 15 Kr A-X Douglas, Hauge, et al., 1984


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

Pi 2 Bend 352 gas LF Fernando, Douay, et al., 1990
Sigma+ 3 BaO stretch 458 gas LF Fernando, Douay, et al., 1990

State:   A'


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

11306.29 U gas A'-X 848 888 Fernando, Douay, et al., 1990
Tandy, Wang, et al., 2011


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

Pi 2 Bend 342 gas LF Fernando, Douay, et al., 1990
Sigma+ 3 BaO stretch 468 gas LF Fernando, Douay, et al., 1990

State:   X


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

Pi 2 Bend 341.6 ± 0.6 gas LF Kinsey-Nielsen, Brazier, et al., 1986
Pooley, Beardah, et al., 1998
Sigma+ 3 BaO stretch 492.4 ± 0.8 gas LF Kinsey-Nielsen, Brazier, et al., 1986
Pooley, Beardah, et al., 1998
3 BaO stretch 430.1 Ar IR Kauffman, Hauge, et al., 1984

Additional references: Jacox, 1994, page 30; Jacox, 2003, page 24; Anderson, Allen, et al., 1993; Tandy, Wang, et al., 2009

Notes

UUpper bound
TTentative assignment or approximate value
oEnergy separation between the v = 0 levels of the excited and electronic ground states.
xEnergy separation between the band maximum of the excited electronic state and the v = 0 level of the ground state.

References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Notes

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

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

Murad, 1981
Murad, E., Thermochemical properties of the gaseous alkaline earth monohydroxides, J. Chem. Phys., 1981, 75, 4080. [all data]

Kelly and Padley, 1970
Kelly, R.; Padley, P.J., Ionization potentials of alkaline-earth monohydroxides, Chem. Commun., 1970, 1606. [all data]

Stafford and Berkowitz, 1964
Stafford, F.E.; Berkowitz, J., Mass-spectrometric study of the reaction of water vapor with solid barium oxide, J. Chem. Phys., 1964, 40, 2963. [all data]

Pooley, Beardah, et al., 1998
Pooley, S.J.; Beardah, M.S.; Ellis, A.M., Electronic spectroscopy of the and transitions of BaOH, J. Electron Spectrosc. Relat. Phenom., 1998, 97, 1-2, 77, https://doi.org/10.1016/S0368-2048(98)00260-6 . [all data]

James and Sugden, 1955
James, C.G.; Sugden, T.M., A New Identification of the Flame Spectra of the Alkaline-Earth Metals, Nature, 1955, 175, 4451, 333, https://doi.org/10.1038/175333a0 . [all data]

Kinsey-Nielsen, Brazier, et al., 1986
Kinsey-Nielsen, S.; Brazier, C.R.; Bernath, P.F., Rotational analysis of the B 2«SIGMA»+--X 2«SIGMA»+ transition of BaOH and BaOD, J. Chem. Phys., 1986, 84, 2, 698, https://doi.org/10.1063/1.450566 . [all data]

Gustavsson, Alcaraz, et al., 1991
Gustavsson, T.; Alcaraz, C.; Berlande, J., et al., On the perturbations in the (000-000) band of the BaOH transition, J. Mol. Spectrosc., 1991, 145, 1, 210, https://doi.org/10.1016/0022-2852(91)90364-G . [all data]

Douglas, Hauge, et al., 1984
Douglas, M.A.; Hauge, R.H.; Margrave, J.L., Electronic Matrix Isolation Spectroscopic Studies of the Group IIA Metal---Water Photochemistry, High Temp. Sci., 1984, 17, 201. [all data]

Fernando, Douay, et al., 1990
Fernando, W.T.M.L.; Douay, M.; Bernath, P.F., Vibrational analysis of the and transitions of BaOH and BaOD, J. Mol. Spectrosc., 1990, 144, 2, 344, https://doi.org/10.1016/0022-2852(90)90220-K . [all data]

Wang, Tandy, et al., 2008
Wang, J.-G.; Tandy, J.D.; Bernath, P.F., High-resolution laser excitation spectroscopy of the transition of BaOH, J. Mol. Spectrosc., 2008, 252, 1, 31, https://doi.org/10.1016/j.jms.2008.06.006 . [all data]

Frey and Steimle, 2011
Frey, S.E.; Steimle, T.C., Optical Stark spectroscopy of the (000)<-- (000) system of barium monohydroxide, BaOH, Chem. Phys. Lett., 2011, 512, 1-3, 21, https://doi.org/10.1016/j.cplett.2011.06.070 . [all data]

Tandy, Wang, et al., 2011
Tandy, J.D.; Wang, J.-G.; Lievin, J.; Bernath, P.F., Investigating the electronic states of BaOH by V-type double resonance spectroscopy and ab initio calculations: Further evidence of perturbation from the state, J. Mol. Spectrosc., 2011, 270, 1, 44, https://doi.org/10.1016/j.jms.2011.08.009 . [all data]

Kauffman, Hauge, et al., 1984
Kauffman, J.W.; Hauge, R.H.; Margrave, J.L., High Temp. Sci., 1984, 18, 97. [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]

Jacox, 2003
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement B, J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629 . [all data]

Anderson, Allen, et al., 1993
Anderson, M.A.; Allen, M.D.; Barclay, W.L., Jr.; Ziurys, L.M., The millimeter and sub-millimeter spectrum of the BaOH radical, Chem. Phys. Lett., 1993, 205, 4-5, 415, https://doi.org/10.1016/0009-2614(93)87144-R . [all data]

Tandy, Wang, et al., 2009
Tandy, J.D.; Wang, J.-G.; Bernth, P.F., High-resolution laser spectroscopy of BaOH and BaOD: Anomalous spin-orbit coupling in the state, J. Mol. Spectrosc., 2009, 255, 1, 63, https://doi.org/10.1016/j.jms.2009.03.002 . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References