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Calcium monohydroxide


Gas phase thermochemistry data

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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-193.88kJ/molReviewChase, 1998Data last reviewed in December, 1975
Quantity Value Units Method Reference Comment
gas,1 bar235.42J/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 49.88332
B 5.942284
C -0.979236
D 0.085153
E -0.625851
F -211.1121
G 290.5365
H -193.8774
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:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
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
6. ± 1.EIFarber, Srivastava, et al., 1987LBLHLM
5.6 ± 0.2DERMurad, 1983LBLHLM
5.6 ± 0.2EIMurad, 1981LLK
5.9 ± 0.1DERKelly and Padley, 1970RDSH

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:   G


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

To = 32630.2 gas Hailey, Jarman, et al., 1997


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

Pi 2 Bend 311 gas DR Hailey, Jarman, et al., 1997

State:   F


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

To = 30215 gas Pereira and Levy, 1996

State:   E


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

To = 29879 gas E-X 326 335 Pereira and Levy, 1996

State:   D


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

To = 28156.20 gas D-X 335 355 Pereira and Levy, 1996
Dick, Sheridan, et al., 2006


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

Pi 2 Bend 412 ± 2 gas LF MPI Pereira and Levy, 1996
Sigma+ 3 CaO stretch 674.0 ± 1.5 gas LF MPI Pereira and Levy, 1996

State:   C


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

To = 21896 T gas C-X 440 470 Jarman and Bernath, 1992
Jakubek and Field, 1993


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

Pi 2 Bend 312 gas LF Jarman and Bernath, 1992
Sigma+ 3 CaO stretch 528 gas LF Jarman and Bernath, 1992

State:   B


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

To = 18022.268 ± 0.001 gas B-X 555 Wormsbecher, Trkula, et al., 1983
Bernath and Kinsey-Nielsen, 1984
Bernath and Brazier, 1985
Steimle, Fletcher, et al., 1992
Tx = 18236 ± 15 Kr B-X Douglas, Hauge, et al., 1984

State:   A


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

To = 15997.78 gas A-X 600 650 Wormsbecher, Trkula, et al., 1983
Hilborn, Qingshi, et al., 1983
Bernath and Brazier, 1985
Coxon, Li, et al., 1991
Steimle, Fletcher, et al., 1992
Li and Coxon, 1992
Coxon, Li, et al., 1994
Li and Coxon, 1994
Li and Coxon, 1996
Dick, Sheridan, et al., 2006
Tx = 16096 ± 15 Kr A-X Douglas, Hauge, et al., 1984


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

Pi 2 Bend 361.36 gas LF Li and Coxon, 1992
Coxon, Li, et al., 1994
Li and Coxon, 1995
Sigma+ 3 CaO stretch 630.68 gas LF Li and Coxon, 1992

State:   X


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

Sigma+ 1 OH stretch 3847 ± 10 gas LF Jarman and Bernath, 1992
Pi 2 Bend 352.93 gas LF Coxon, Li, et al., 1992
Jarman and Bernath, 1992
Coxon, Li, et al., 1994
Li and Coxon, 1995
Sigma+ 3 CaO stretch 609.02 gas LF Hilborn, Qingshi, et al., 1983
Coxon, Li, et al., 1992

Additional references: Jacox, 1994, page 27; Jacox, 1998, page 139; James and Sugden, 1955; Hailey, Jarman, et al., 1991; Ziurys, Barclay, et al., 1992; Scurlock, Fletcher, et al., 1993; Nuccio, Apponi, et al., 1995

Notes

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]

Farber, Srivastava, et al., 1987
Farber, M.; Srivastava, R.D.; Moyer, J.W.; Leeper, J.D., Effusion mass spectrometric determination of thermodynamic properties of the gaseous mono- and di-hydroxides of calcium and KCaO(g), J. Chem. Soc. Faraday Trans. 2, 1987, 83, 3229. [all data]

Murad, 1983
Murad, E., Abstraction reactions of Ca+ and Sr+ ions, J. Chem. Phys., 1983, 78, 6611. [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]

Hailey, Jarman, et al., 1997
Hailey, R.A.; Jarman, C.; Bernath, P.F., Optical--optical double resonance spectroscopy: The G [sup 2]«PI» state of CaOH and CaOD, J. Chem. Phys., 1997, 107, 2, 669, https://doi.org/10.1063/1.474428 . [all data]

Pereira and Levy, 1996
Pereira, R.; Levy, D.H., Observation and spectroscopy of high-lying states of the CaOH radical: Evidence for a bent, covalent state, J. Chem. Phys., 1996, 105, 22, 9733, https://doi.org/10.1063/1.472844 . [all data]

Dick, Sheridan, et al., 2006
Dick, M.J.; Sheridan, P.M.; Wang, J.-G.; Yu, S.; Bernath, P.F., Optical--optical double resonance spectroscopy of the transition of CaOH, J. Mol. Spectrosc., 2006, 240, 2, 238, https://doi.org/10.1016/j.jms.2006.10.009 . [all data]

Jarman and Bernath, 1992
Jarman, C.N.; Bernath, P.F., High resolution laser spectroscopy of the C 2«DELTA»--X 2«SIGMA»+ transition of CaOH and CaOD: Vibronic coupling and the Renner--Teller effect, J. Chem. Phys., 1992, 97, 3, 1711, https://doi.org/10.1063/1.463158 . [all data]

Jakubek and Field, 1993
Jakubek, Z.J.; Field, R.W., Comment on: High resolution laser spectroscopy of the C 2«DELTA»--X 2«SIGMA»+ transition of CaOH and CaOD: Vibronic coupling and the Renner--Teller effect, J. Chem. Phys., 1993, 98, 8, 6574, https://doi.org/10.1063/1.464801 . [all data]

Wormsbecher, Trkula, et al., 1983
Wormsbecher, R.F.; Trkula, M.; Martner, C.; Penn, R.E.; Harris, D.O., Chemiluminescent reactions of alkaline-earth metals with water and hydrazine, J. Mol. Spectrosc., 1983, 97, 1, 29, https://doi.org/10.1016/0022-2852(83)90335-1 . [all data]

Bernath and Kinsey-Nielsen, 1984
Bernath, P.F.; Kinsey-Nielsen, S., Dye laser spectroscopy of the B2 «SIGMA»+ -X2«SIGMA»+ transition of CaOH, Chem. Phys. Lett., 1984, 105, 6, 663, https://doi.org/10.1016/0009-2614(84)85678-X . [all data]

Bernath and Brazier, 1985
Bernath, P.F.; Brazier, C.R., Spectroscopy of CaOH, Astrophys. J., 1985, 288, 373, https://doi.org/10.1086/162800 . [all data]

Steimle, Fletcher, et al., 1992
Steimle, T.C.; Fletcher, D.A.; Jung, K.Y.; Scurlock, C.T., A supersonic molecular beam optical Stark study of CaOH and SrOH, J. Chem. Phys., 1992, 96, 4, 2556, https://doi.org/10.1063/1.462007 . [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]

Hilborn, Qingshi, et al., 1983
Hilborn, R.C.; Qingshi, Z.; Harris, D.O., Laser spectroscopy of the A-X transitions of CaOH and CaOD, J. Mol. Spectrosc., 1983, 97, 1, 73, https://doi.org/10.1016/0022-2852(83)90338-7 . [all data]

Coxon, Li, et al., 1991
Coxon, J.A.; Li, M.; Presunka, P.I., Laser fluorescence excitation spectroscopy of CaOH and CaOD: The A2«PI»-X2«SIGMA»+ (100)-(000) band system and the (100)-(020) Fermi resonance, J. Mol. Spectrosc., 1991, 150, 1, 33, https://doi.org/10.1016/0022-2852(91)90191-C . [all data]

Li and Coxon, 1992
Li, M.; Coxon, J.A., Laser spectroscopy of the CaOH A 2«PI»--X 2«SIGMA»+ (020)--(000) band: Deperturbation of the Fermi resonance, Renner--Teller, and spin--orbit interactions, J. Chem. Phys., 1992, 97, 12, 8961, https://doi.org/10.1063/1.463322 . [all data]

Coxon, Li, et al., 1994
Coxon, J.A.; Li, M.; Presunka, P.I., Laser Spectroscopy of the (010)2«SIGMA»(+), 2«SIGMA»(-)-(000)2«SIGMA»+ Parallel Bands in the Ã2«PI»-X2«SIGMA»+ System of CaOH, J. Mol. Spectrosc., 1994, 164, 1, 118, https://doi.org/10.1006/jmsp.1994.1060 . [all data]

Li and Coxon, 1994
Li, M.; Coxon, J.A., High-resolution spectroscopy of the (000)--(000) band of the CaOD radical, Can. J. Phys., 1994, 72, 11-12, 1200, https://doi.org/10.1139/p94-154 . [all data]

Li and Coxon, 1996
Li, M.; Coxon, J.A., Dye laser excitation studies of the A 2«PI»(100)/(020)--X 2«SIGMA»+(020)/(000) bands of CaOD: Analysis of the A 2«PI»(100)«tilde»(020) Fermi resonance, J. Chem. Phys., 1996, 104, 13, 4961, https://doi.org/10.1063/1.471762 . [all data]

Li and Coxon, 1995
Li, M.; Coxon, J.A., High-resolution analysis of the fundamental bending vibrations in the A 2«PI» and X 2«SIGMA»+ states of CaOH and CaOD: Deperturbation of Renner--Teller, spin--orbit and K-type resonance interactions, J. Chem. Phys., 1995, 102, 7, 2663, https://doi.org/10.1063/1.468643 . [all data]

Coxon, Li, et al., 1992
Coxon, J.A.; Li, M.; Presunka, P.I., Investigation of excited vibrational levels in the, Mol. Phys., 1992, 76, 6, 1463, https://doi.org/10.1080/00268979200102231 . [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, 1998
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement A, J. Phys. Chem. Ref. Data, 1998, 27, 2, 115-393, https://doi.org/10.1063/1.556017 . [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]

Hailey, Jarman, et al., 1991
Hailey, R.A.; Jarman, C.N.; Fernando, W.T.M.L.; Bernath, P.F., The transition of CaOD, J. Mol. Spectrosc., 1991, 147, 1, 40, https://doi.org/10.1016/0022-2852(91)90166-8 . [all data]

Ziurys, Barclay, et al., 1992
Ziurys, L.M.; Barclay, W.L., Jr.; Anderson, M.A., The millimeter-wave spectrum of the CaOH radical (X 2 Sigma(+)), Astrophys. J., 1992, 384, L64, https://doi.org/10.1086/186262 . [all data]

Scurlock, Fletcher, et al., 1993
Scurlock, C.T.; Fletcher, D.A.; Steimle, T.C., Hyperfine Structure in the (0,0,0) X2«SIGMA»+ State of CaOH Observed by Pump/Probe Microwave-Optical Double Resonance, J. Mol. Spectrosc., 1993, 159, 2, 350, https://doi.org/10.1006/jmsp.1993.1133 . [all data]

Nuccio, Apponi, et al., 1995
Nuccio, B.P.; Apponi, A.J.; Ziurys, L.M., Millimeter-wave rotational spectroscopy of MgOD and CaOD (X 2«SIGMA»+), J. Chem. Phys., 1995, 103, 21, 9193, https://doi.org/10.1063/1.470030 . [all data]


Notes

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