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Calcium monochloride

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Gas phase thermochemistry data

Go To: Top, Gas phase ion energetics data, Constants of diatomic molecules, 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-104.60kJ/molReviewChase, 1998Data last reviewed in June, 1970
Quantity Value Units Method Reference Comment
gas,1 bar241.50J/mol*KReviewChase, 1998Data last reviewed in June, 1970

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 38.47247
B -1.065063
C 0.490771
D -0.003362
E -0.239129
F -116.8328
G 287.0128
H -104.6000
ReferenceChase, 1998
Comment Data last reviewed in June, 1970

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Constants of diatomic molecules, References, Notes

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

Data evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to CaCl+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)5.86 ± 0.07eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
5.5 ± 0.3EILau and Hildenbrand, 1990LL
5.86 ± 0.07EVALBelyaev, Gotkis, et al., 1990LL
5.61 ± 0.13CIMeyer, Schulze, et al., 1984LBLHLM
6.01 ± 0.10EIHildenbrand, 1970RDSH
5.6 ± 0.5EIHildenbrand, 1970, 2RDSH
5.5 ± 0.5EIZmbov, 1969RDSH

Constants of diatomic molecules

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: Klaus P. Huber and Gerhard H. Herzberg

Data collected through July, 1976

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 40Ca35Cl
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
G (2Delta) 36712 434.0 HQ 1.1        G rarrow A V 20580 HQ
Schutte, 1954
36708 434.0 HQ 1.1        G rarrow A V 20645 HQ
Schutte, 1954
F (2Pi) 35700 432.5 H 0.8 0.06       F rarrow B V 18884 H
Schutte, 1954
F (2Sigma) 35676 432.5 H 0.8 0.06       F rarrow B V 18859 H
Schutte, 1954
           F rarrow A V 19567 H
Schutte, 1954
           F rarrow A V 19612 H
Schutte, 1954
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
E (2Sigma) 34266.4 413.3 1.68        E rarrow B V 17439.8 H
Khanna and Dubey, 1973
           E larrow X V 34288.1
Harrington, 1942
D (2Sigma) 31107.8 423.4 1.61        D larrow X V 31134.5
Harrington, 1942
C 2Pir 26574.6 [333.86] Z 1.4 H  0.14305 0.000747  0.000000102  2.5160 C larrow X 1 R 26557.80 Z
Walters and Barratt, 1928; Parker, 1935; Morgan and Barrow, 1960
26498.9 336.0 H 1.4 H  [0.14216] 2   0.000000102  2.5160 C larrow X 1 R 26481.82 Z
Walters and Barratt, 1928; Parker, 1935; Morgan and Barrow, 1960
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
B 2Sigma+ 16849.4 366.7 3 H 1.43  4      B lrarrow X 5 6 V 16847.6 H
Walters and Barratt, 1928; Asundi, 1935; Parker, 1935; missing citation
A 2Pi 16163.2 372.3 H 1.2 7 -0.05       A lrarrow X 8 V 16164.3 HQ
Walters and Barratt, 1928; Asundi, 1935; Parker, 1935
16093.7 372.3 H 1.2 7 -0.05       A lrarrow X 8 V 16094.8 HQ
Walters and Barratt, 1928; Asundi, 1935; Parker, 1935
X 2Sigma+ 0 [367.53] Z 1.31 H  0.15195 0.000783  1  2.439  

Notes

1Radiative lifetime tau(2Pi3/2,v=0)=25.0 ns Dagdigian, Cruse, et al., 1974.
2Lambda-type doubling Morgan and Barrow, 1960.
3Recalculated from the heads of the 0-0 sequence of B-X, using for the ground state the constants given in the Table. In good agreement with constants derived from E-B.
4The predissociation above v=15 reported by Hellwege, 1936 is not compatible with a dissociation energy of more than 4 eV.
5Radiative lifetime tau(v=0)=38.2 ns Dagdigian, Cruse, et al., 1974.
6Double heads on account of rho-type doubling in the upper state. The constants refer to the short-wavelength head.
7Average of the constants from F-A and G-A. Considerably different constants are obtained from A-X owing to large head-origin separations.
8Radiative lifetime tau(v=2)=28.9 ns Dagdigian, Cruse, et al., 1974.
9Thermochemical value (mass-spectrom.) Zmbov, 1969, Hildenbrand, 1970, 2; in good agreement with flame photometric results Gurvich, Ryabova, et al., 1973, Ryabova, Khitrov, et al., 1972.

References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, 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.

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

Lau and Hildenbrand, 1990
Lau, K.H.; Hildenbrand, D.L., High-temperature equilibrium studies of the gaseous thorium chlorides, J. Chem. Phys., 1990, 92, 6124. [all data]

Belyaev, Gotkis, et al., 1990
Belyaev, V.N.; Gotkis, I.S.; Lebedeva, N.L.; Krasnov, K.S., Ionization potentials of MX molecules (M = Ca, Sr, Ba; X = F, Cl, Br, I, OH, O), Russ. J. Phys. Chem., 1990, 64, 773. [all data]

Meyer, Schulze, et al., 1984
Meyer, H.-J.; Schulze, T.; Ross, U., Molecular beam study of the chemi-ionization in the reactive scattering of Ca and Sr with Cl2 and Br2 at collision energies C(c.m.)<4.5 eV, Chem. Phys., 1984, 90, 185. [all data]

Hildenbrand, 1970
Hildenbrand, D.L., Electron impact studies of the IIA metal chlorides, Intern. J. Mass Spectrom. Ion Phys., 1970, 4, 75. [all data]

Hildenbrand, 1970, 2
Hildenbrand, D.L., Dissociation energies and chemical bonding in the alkaline-earth chlorides from mass spectrometric studies, J. Chem. Phys., 1970, 52, 5751. [all data]

Zmbov, 1969
Zmbov, K.F., Mass spectrometric determination of the dissociation energies of calcium and barium chlorides, Chem. Phys. Lett., 1969, 4, 191. [all data]

Schutte, 1954
Schutte, M.B., Uber das Bandenspektrum des Calciumchlorids, Z. Naturforsch. A, 1954, 9, 891. [all data]

Khanna and Dubey, 1973
Khanna, L.K.; Dubey, V.S., An inter-combination system in the emission spectrum of CaCl molecule due to E2«SIGMA»-B2«SIGMA» transition, Indian J. Pure Appl. Phys., 1973, 11, 510. [all data]

Harrington, 1942
Harrington, Dissertation, University of California, California, 1942, 0. [all data]

Walters and Barratt, 1928
Walters, O.H.; Barratt, S., The alkaline earth halide spectra and their origin, Proc. R. Soc. London A, 1928, 118, 120. [all data]

Parker, 1935
Parker, A.E., Band systems of MgCl, CaCl, and SrCl, Phys. Rev., 1935, 47, 349. [all data]

Morgan and Barrow, 1960
Morgan, E.; Barrow, R.F., Rotational analysis of the C2«PI» - X2«SIGMA»+ system of CaCl, Nature (London), 1960, 185, 754. [all data]

Asundi, 1935
Asundi, R.K., The band systems and structure of CaCl, Proc. Indian Acad. Sci. Sect. A, 1935, 1, 830. [all data]

Dagdigian, Cruse, et al., 1974
Dagdigian, P.J.; Cruse, H.W.; Zare, R.N., Radiative lifetimes of the alkaline earth monohalides, J. Chem. Phys., 1974, 60, 2330. [all data]

Hellwege, 1936
Hellwege, K.-H., Zur kenntnis der bandenspektren von CaF und CaCl, Z. Phys., 1936, 100, 644. [all data]

Gurvich, Ryabova, et al., 1973
Gurvich, L.V.; Ryabova, V.G.; Khitrov, A.N., Determination of dissociation energies of alkaline-earth chlorides, bromides and hydroxides by flame photometry, Faraday Symp. Chem. Soc., 1973, 8, 83. [all data]

Ryabova, Khitrov, et al., 1972
Ryabova, V.G.; Khitrov, A.N.; Gurvich, L.V., Spectrophotometric determination of the dissociation energies of molecules. III. CaCl, CaCl2, CaOH, CaOHCl, BaCl, BaCl2, BaOH, BaOHCl, High Temp. Engl. Transl., 1972, 10, 669, In original 744. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Constants of diatomic molecules, References