Calcium monohydride
- Formula: CaH
- Molecular weight: 41.086
- IUPAC Standard InChI: InChI=1S/Ca.H
- IUPAC Standard InChIKey: PKHCKQOIOXDRJH-UHFFFAOYSA-N
- CAS Registry Number: 14452-75-6
- Chemical structure:
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Constants of diatomic molecules
Go To: Top, 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
| Symbol | Meaning |
|---|---|
| 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) |
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| I (2Σ) | [(4.60)] | [(1.93)] | I ← X | (39477) | ||||||||
| ↳Khan and Afridi, 1968 | ||||||||||||
| H (2Σ) | [(4.41)] | [(1.97)] | H ← X | (38798) | ||||||||
| ↳Khan and Afridi, 1968 | ||||||||||||
| F 2Σ+ | 36705 | 1487 1 | 28 | [4.6867] | [0.0002017] | [1.9128] | F ← X V | 36979.05 Z | ||||
| ↳Khan, 1962; missing citation; Khan and Afridi, 1968 | ||||||||||||
| M 2Δ (4d) | 2 | [4.89] 3 | [1.87] | M ← X | 35481.8 3 | |||||||
| ↳missing citation | ||||||||||||
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
| J 2Π (4d) | 2 | [4.898] 3 | [2.8] 3 | [1.871] | J ← X | 35068.53 3 | ||||||
| ↳missing citation | ||||||||||||
| G 2Σ+ (4d) | (34735) 2 | [1458] 4 | [4.765] 3 | [1.17] 3 | [1.897] | G ← X | 34819.5 3 | |||||
| ↳missing citation | ||||||||||||
| L 2Π (5p) | (32680) 5 | [1407.6] 6 | [4.6204] 6 | 0.1139 | [1.920] 6 7 | 1.9148 | L ← X | 32739.37 6 | ||||
| ↳missing citation | ||||||||||||
| K 2Σ+ (5p) | (32640) | [(1391)] 6 | [4.601] 6 8 | (0.085) | [1.93] 6 9 | 1.922 | K ← X | 32691.1 6 | ||||
| ↳missing citation | ||||||||||||
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
| C 2Σ+ | 28276 | 1445 H | 25 | [4.58] 10 11 | [1.7] 10 | [1.94] | C ↔ X V | 28348 10 | ||||
| ↳missing citation; missing citation; Grundstrom, 1935 | ||||||||||||
| D 2Σ+ | 22602 | 1150 Z | 33.0 | 2.50 12 | 0.01 | 2.62 | D → X R | 22524 Z | ||||
| ↳Grundstrom, 1931; Grundstrom, 1932 | ||||||||||||
| E 2Π | 20418 13 | 1248.6 HQ | 21.8 | [4.284] | [2.2] | [2.001] | E → X 14 V | 20392 Z | ||||
| ↳Watson and Weber, 1935 | ||||||||||||
| B 2Σ+ (4p) | 15762 | 1285 | 20 | [4.3410] 15 | 0.116 | [2.020] 15 16 | 1.9744 | B ↔ 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 | ||||||||||||
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
| A 2Πr (4p) | 14413 17 | 1333 | 20 | [4.34769] 15 | 0.106 | [1.883] 15 18 | 1.9740 | A ↔ 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 2Σ+ | 0 | 1298.34 Z | 19.10 | 4.2766 19 | 0.0970 | 1.837 20 | 2.0025 21 | |||||
Notes
| 1 | From isotope relations Edvinsson, Kopp, et al., 1963. |
| 2 | A0 = +5.0. |
| 3 | Deperturbed constants for the three interacting states which form the d complex. The 2Δ5/2 component was not observed. Most of the lines are somewhat diffuse. The 2Π-2Σ band whose low J lines are sharp had been misinterpreted by Khan and Hasnain, 1973 in terms of two overlapping 2Σ-2Σ transitions. Small local perturbations. |
| 4 | From the proposed assignment of the 1-0 band by Khan and Afridi, 1968. Kaving and Lindgren, 1974 observe a diffuse single branch only. |
| 5 | A0= +18.8, A1= +19.3. |
| 6 | Deperturbed constants for the two interacting states which form the p complex. Small local perturbations. |
| 7 | D1 = 2.064E-4; H0 = +4.7E-9. |
| 8 | F1 levels not observed, presumably on account of predissociation. In v=1 both spin components seem to be predissociated. |
| 9 | H0= +2.5E-9. |
| 10 | Constants 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. |
| 11 | At low pressure predissociation above v=0, N=10. |
| 12 | Strong perturbations for higher N values. |
| 13 | A ~ 9.3. |
| 14 | Two Q heads. |
| 15 | Deperturbed constants for the strongly interacting states A 2Π and B 2Σ+: see Berg and Klynning, 1974. For an extensive discussion of the rotational structure of the two states (including spin and Λ-type doubling) see also Veseth, 1971, Veseth, 1971, 2, Veseth, 1971, 3. |
| 16 | H0= +4.31E-9. |
| 17 | A0= +79.01; slight J dependence Berg and Klynning, 1974. See also Veseth, 1971. |
| 18 | H0= +5.08E-9. |
| 19 | Spin-splitting constant γv= +0.0429 - 0.0010(v+1/2). |
| 20 | He= +5.51E-9. |
| 21 | ESR sp. 24 |
| 22 | From the predissociation in C 2Σ+, assuming dissociation into Ca(3P) + H(2S). |
| 23 | From the observation of Rydberg states in the absorption spectrum Kaving and Lindgren, 1974. |
| 24 | In Ar matrix at 4 K Knight and Weltner, 1971. |
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.
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 A2Π-X2Σ et B2Σ-X2Σ 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 A2Π-X2Σ and B2Σ-X2Σ transitions of CaH,
Astron. Astrophys. Suppl. Ser., 1974, 13, 325. [all data]
Mulliken and Christy, 1931
Mulliken, R.S.; Christy, A.,
Λ-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]
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]
Veseth, 1971
Veseth, L.,
Corrections to the spin-orbit splitting in 2Π 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 2Σ and 2Π states of diatomic molecules. I. Spin-splitting of the 2Σ levels,
Mol. Phys., 1971, 20, 1057. [all data]
Veseth, 1971, 3
Veseth, L.,
An investigation of the interaction between close-lying 2Σ and 2Π states of diatomic molecules. II. Λ-doubling of the 2Π 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
Go To: Top, Constants of diatomic molecules, References
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