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Calcium monohydride


Reaction 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.

Data compiled by: John E. Bartmess

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Individual Reactions

Ca- + Hydrogen cation = Calcium monohydride

By formula: Ca- + H+ = HCa

Quantity Value Units Method Reference Comment
Deltar1476.1 ± 3.9kJ/molD-EAPetrunin, Andersen, et al., 1996gas phase
Quantity Value Units Method Reference Comment
Deltar1452. ± 4.2kJ/molH-TSPetrunin, Andersen, et al., 1996gas phase

Gas phase ion energetics 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.

Data compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Electron affinity determinations

EA (eV) Method Reference Comment
0.930 ± 0.050PDRackwitz, Feldman, et al., 1977B

Ionization energy determinations

IE (eV) Method Reference Comment
5.86 ± 0.09SKaving and Lindgren, 1974LLK

De-protonation reactions

Ca- + Hydrogen cation = Calcium monohydride

By formula: Ca- + H+ = HCa

Quantity Value Units Method Reference Comment
Deltar1476.1 ± 3.9kJ/molD-EAPetrunin, Andersen, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Deltar1452. ± 4.2kJ/molH-TSPetrunin, Andersen, et al., 1996gas phase; B

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: 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 40CaH
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
I (2Sigma)     [(4.60)]     [(1.93)] I larrow X (39477)
Khan and Afridi, 1968
H (2Sigma)     [(4.41)]     [(1.97)] H larrow X (38798)
Khan and Afridi, 1968
F 2Sigma+ 36705 1487 1 28  [4.6867]   [0.0002017]  [1.9128] F larrow X V 36979.05 Z
Khan, 1962; missing citation; Khan and Afridi, 1968
M 2Delta (4d) 2    [4.89] 3     [1.87] M larrow X 35481.8 3
missing citation
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
J 2Pi (4d) 2    [4.898] 3   [2.8] 3  [1.871] J larrow X 35068.53 3
missing citation
G 2Sigma+ (4d) (34735) 2 [1458] 4   [4.765] 3   [1.17] 3  [1.897] G larrow X 34819.5 3
missing citation
L 2Pi (5p) (32680) 5 [1407.6] 6   [4.6204] 6 0.1139  [1.920] 6 7  1.9148 L larrow X 32739.37 6
missing citation
K 2Sigma+ (5p) (32640) [(1391)] 6   [4.601] 6 8 (0.085)  [1.93] 6 9  1.922 K larrow X 32691.1 6
missing citation
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
C 2Sigma+ 28276 1445 H 25  [4.58] 10 11   [1.7] 10  [1.94] C lrarrow X V 28348 10
missing citation; missing citation; Grundstrom, 1935
D 2Sigma+ 22602 1150 Z 33.0  2.50 12 0.01    2.62 D rarrow X R 22524 Z
Grundstrom, 1931; Grundstrom, 1932
E 2Pi 20418 13 1248.6 HQ 21.8  [4.284]   [2.2]  [2.001] E rarrow X 14 V 20392 Z
Watson and Weber, 1935
B 2Sigma+ (4p) 15762 1285 20  [4.3410] 15 0.116  [2.020] 15 16  1.9744 B lrarrow X V 15754.96 15
Hulthen, 1927; Watson and Bender, 1930; missing citation; Liberale and Weniger, 1969; Berg and Klynning, 1974; Berg and Klynning, 1974, 2
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
A 2Pir (4p) 14413 17 1333 20  [4.34769] 15 0.106  [1.883] 15 18  1.9740 A lrarrow X V 14430.39 15
Hulthen, 1927; Watson and Bender, 1930; Mulliken and Christy, 1931; Liberale and Weniger, 1969; Berg and Klynning, 1974; Berg and Klynning, 1974, 2
X 2Sigma+ 0 1298.34 Z 19.10  4.2766 19 0.0970  1.837 20  2.0025 21  

Notes

1From isotope relations Edvinsson, Kopp, et al., 1963.
2A0 = +5.0.
3Deperturbed constants for the three interacting states which form the d complex. The 2Delta5/2 component was not observed. Most of the lines are somewhat diffuse. The 2Pi-2Sigma band whose low J lines are sharp had been misinterpreted by Khan and Hasnain, 1973 in terms of two overlapping 2Sigma-2Sigma transitions. Small local perturbations.
4From the proposed assignment of the 1-0 band by Khan and Afridi, 1968. Kaving and Lindgren, 1974 observe a diffuse single branch only.
5A0= +18.8, A1= +19.3.
6Deperturbed constants for the two interacting states which form the p complex. Small local perturbations.
7D1 = 2.064E-4; H0 = +4.7E-9.
8F1 levels not observed, presumably on account of predissociation. In v=1 both spin components seem to be predissociated.
9H0= +2.5E-9.
10Constants derived from high N values. At low N, v=0 is perturbed by a state of smaller B value. The observed origin of the 0-0 band is at 28352.5 cm-1.
11At low pressure predissociation above v=0, N=10.
12Strong perturbations for higher N values.
13A ~ 9.3.
14Two Q heads.
15Deperturbed constants for the strongly interacting states A 2Pi and B 2Sigma+: see Berg and Klynning, 1974. For an extensive discussion of the rotational structure of the two states (including spin and Lambda-type doubling) see also Veseth, 1971, Veseth, 1971, 2, Veseth, 1971, 3.
16H0= +4.31E-9.
17A0= +79.01; slight J dependence Berg and Klynning, 1974. See also Veseth, 1971.
18H0= +5.08E-9.
19Spin-splitting constant gammav= +0.0429 - 0.0010(v+1/2).
20He= +5.51E-9.
21ESR sp. 24
22From the predissociation in C 2Sigma+, assuming dissociation into Ca(3P) + H(2S).
23From the observation of Rydberg states in the absorption spectrum Kaving and Lindgren, 1974.
24In Ar matrix at 4 K Knight and Weltner, 1971.

References

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

Petrunin, Andersen, et al., 1996
Petrunin, V.V.; Andersen, H.H.; Balling, P.; Andersen, T., Structural Properties of the Negative Calcium Ion: Binding Energies and Fine-structure Splitting, Phys. Rev. Lett., 1996, 76, 5, 744, https://doi.org/10.1103/PhysRevLett.76.744 . [all data]

Rackwitz, Feldman, et al., 1977
Rackwitz, R.; Feldman, D.; Kaiser, H.J.; Heincke, E., Photodetachment bei einigen zweiatomigen negativen hydridionen: BeH-, MgH-, CaH-, ZnH-, PH-, AsH-, Z. Naturforsch. A:, 1977, 32, 594. [all data]

Kaving and Lindgren, 1974
Kaving, B.; Lindgren, B., Ultraviolet absorption spectrum of the CaH molecule. II. The structure of the d-complex around 2850 A, Phys. Scr., 1974, 10, 81. [all data]

Khan and Afridi, 1968
Khan, M.A.; Afridi, M.K., A high dispersion study of some new absorption bands of CaH and CaD in the ultra-violet region, J. Phys. B:, 1968, 1, 260. [all data]

Khan, 1962
Khan, M.A., A new band in CaH at 2720 Å and discussion of the hydrides of metals of group II, Proc. Phys. Soc. London, 1962, 80, 593. [all data]

Grundstrom, 1935
Grundstrom, B., Die bandenspektra des calciumhydrids. III, Z. Phys., 1935, 95, 574. [all data]

Grundstrom, 1931
Grundstrom, B., Die bandenspektra des calciumhydrids. I., Z. Phys., 1931, 69, 235. [all data]

Grundstrom, 1932
Grundstrom, B., Die bandenspektra des calciumhydrids. II, Z. Phys., 1932, 75, 302. [all data]

Watson and Weber, 1935
Watson, W.W.; Weber, R.L., The E band system of calcium hydride, Phys. Rev., 1935, 48, 732. [all data]

Hulthen, 1927
Hulthen, E., On the band spectrum of calcium hydride, Phys. Rev., 1927, 29, 97. [all data]

Watson and Bender, 1930
Watson, W.W.; Bender, W., The Zeeman effect in the red CaH bands, Phys. Rev., 1930, 35, 1513. [all data]

Liberale and Weniger, 1969
Liberale, G.; Weniger, S., Etude du spectre d'absorption des systemes A2«PI»-X2«SIGMA» et B2«SIGMA»-X2«SIGMA» de l'hydrure de calcium, Physica (Amsterdam), 1969, 41, 47. [all data]

Berg and Klynning, 1974
Berg, L.-E.; Klynning, L., Rotational analysis of the A-X and B-X band systems of CaH, Phys. Scr., 1974, 10, 331. [all data]

Berg and Klynning, 1974, 2
Berg, L.-E.; Klynning, L., New laboratory measurments of the A2«PI»-X2«SIGMA» and B2«SIGMA»-X2«SIGMA» transitions of CaH, Astron. Astrophys. Suppl. Ser., 1974, 13, 325. [all data]

Mulliken and Christy, 1931
Mulliken, R.S.; Christy, A., «LAMBDA»-type doubling and electron configurations in diatomic molecules, Phys. Rev., 1931, 38, 87. [all data]

Edvinsson, Kopp, et al., 1963
Edvinsson, G.; Kopp, I.; Lindgren, B.; Aslund, N., Rotational analysis of an ultraviolet system of the hydrides and deuterides of Ca, Sr and Ba, Ark. Fys., 1963, 25, 95. [all data]

Khan and Hasnain, 1973
Khan, M.A.; Hasnain, S.S., Two overlapping systems of CaH and CaD in the UV region, Nuovo Cimento B, 1973, 18, 384. [all data]

Veseth, 1971
Veseth, L., Corrections to the spin-orbit splitting in 2«PI» states of diatomic molecules, J. Mol. Spectrosc., 1971, 38, 228. [all data]

Veseth, 1971, 2
Veseth, L., An investigation of the interaction between close-lying 2«SIGMA» and 2«PI» states of diatomic molecules. I. Spin-splitting of the 2«SIGMA» levels, Mol. Phys., 1971, 20, 1057. [all data]

Veseth, 1971, 3
Veseth, L., An investigation of the interaction between close-lying 2«SIGMA» and 2«PI» states of diatomic molecules. II. «LAMBDA»-doubling of the 2«PI» levels, Mol. Phys., 1971, 21, 287. [all data]

Knight and Weltner, 1971
Knight, L.B., Jr.; Weltner, W., Jr., Hyperfine interaction and chemical bonding in MgH, CaH, SrH, and BaH molecules, J. Chem. Phys., 1971, 54, 3875. [all data]


Notes

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