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Aluminum monodeuteride


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 November, 1975

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 27AlD
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
c 3Pir 1 (800)   2   2   c rarrow a R 36959.2 H
missing citation
a 3Pir  [1237.4] Z   3.545 0.096  1.1E-4  1.5929  
E 1Pi     [2.995] 3   [2.95E-4] 3  [1.7330] E rarrow A R 29546.0 Z
Lagerqvist, Lundh, et al., 1970
           E rarrow X R 53082.8 Z
missing citation
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
G 1Sigma+     [3.40] 4     [1.626] G rarrow A R 29517.9 Z
Lagerqvist, Lundh, et al., 1970
           G rarrow X R 53054.7 Z
missing citation
D 1Sigma+     [3.45]   [1.14E-4]  [1.615] D rarrow X V 49288 Z
Grabe and Hulthen, 1939
C 1Sigma+ 44686 1134.2 5 65.1  3.438 0.176  1.8E-4  1.6175 C rarrow X RV 44634.4 Z
Grabe and Hulthen, 1939; Khan, 1962
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
A 1Pi 23653 1014.6 Z 86.0 6  3.235 7 6 0.122 -0.052 [1.675E-4] 8  1.667 A rarrow X R 23536.8 Z
missing citation; missing citation
X 1Sigma+ 0 1211.95 Z 15.14 0.098 3.3186 0.0697 0.00055 [0.97E-4]  1.6463  

Notes

10< A< 12.
2v=0 perturbed. v=1 (B1=2.938, D1=3E-5) predissociated at N~l6 and perturbed in 3Pi0.
3Constants for the f component. The e component interacts with G 1Sigma+.
4Approximate deperturbed value; interaction with the e component of E 1Pi.
5From Delta G(1/2) of the hydride and deuteride.
6Predissociation by rotation in v=0, 1 (AlH) and v=0, 1, 2 (AlD); this state has a potential maximum Herzberg and Mundie, 1940 of ~ 0.15 eV Hurley, 1961.
7Lambda-type doubling, Deltavef = +0.0020J(J+1).
8D1 = 2.21E-4; D2 = 6.96E-4.
9From the predissociation in A 1Pi Olsson, 1938, Herzberg and Mundie, 1940. The most recent theoretical calculations for AlH Meyer and Rosmus, 1975 recommend 3.05 eV.
10v=0 perturbed.
11Perturbation at N=19, predissociation at N > 25.
12 Grimaldi, Lecourt, et al., 1966 estimate a ~12000 cm-1. A= +40.2.
13Constants for the f component. Large Lambda-type doubling. Deltavfe positive; J. W. C. Johns (see Lagerqvist, Lundh, et al., 1970) reports a new 1Sigma+ state just above E 1Pi. Predissociation for J>12 Holst, 1934, Lagerqvist, Lundh, et al., 1970.
14Perturbed at J=5, predissociated for J>10.
15Perturbations.
16D1 = 10E-4.
17Lambda -type doubling, Deltavef(v=0)= +0.0097 J(J+1)-...
18Zeeman effect Klynning and Neuhaus, 1965.
19D1 = 11.20E-4; also higher order constants Zeeman and Ritter, 1954.
20For theoretical calculations concerning the ground state of AlH see Cade and Huo, 1967, Cade, Bader, et al., 1969, Laws, Stevens, et al., 1971, Meyer and Rosmus, 1975.

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.

Lagerqvist, Lundh, et al., 1970
Lagerqvist, A.; Lundh, L.E.; Neuhaus, H., A grating order sorter for separation of high orders in a 5 m Fastie vacuum spectrograph, Phys. Scr., 1970, 1, 261. [all data]

Grabe and Hulthen, 1939
Grabe, B.; Hulthen, E., Pradissoziationserscheinungen im spektrum des aluminiumhydrides, Z. Phys., 1939, 114, 470. [all data]

Khan, 1962
Khan, M.A., AlD band at 2187 Å, Proc. Phys. Soc. London, 1962, 79, 745. [all data]

Herzberg and Mundie, 1940
Herzberg, G.; Mundie, L.G., On the predissociation of several diatomic molecules, J. Chem. Phys., 1940, 8, 263. [all data]

Hurley, 1961
Hurley, A.C., Electronic structure of the first row hydrides. III. Predissociation by rotation in the A1«PI» state and the dissociation energy of BH, Proc. R. Soc. London A, 1961, 261, 237. [all data]

Olsson, 1938
Olsson, Dissertation, Stockholm, 1938, 0. [all data]

Meyer and Rosmus, 1975
Meyer, W.; Rosmus, P., PNO-Cl and CEPA studies of electron correlation effects. III. Spectroscopic constants and dipole moment functions for the ground states of the first-row and second-row diatomic hydrides, J. Chem. Phys., 1975, 63, 2356. [all data]

Grimaldi, Lecourt, et al., 1966
Grimaldi, F.; Lecourt, A.; Lefebvre-Brion, H.; Moser, C.M., Calculation of Rydberg levels of BH and AlH, J. Mol. Spectrosc., 1966, 20, 341. [all data]

Holst, 1934
Holst, W., Uber ein neues bandenspektrum von aluminiumhydrid, Z. Phys., 1934, 90, 728. [all data]

Klynning and Neuhaus, 1965
Klynning, L.; Neuhaus, H., Uber den Zeeman-Effeckt des AlH-Spektrums, Ark. Fys., 1965, 28, 249. [all data]

Zeeman and Ritter, 1954
Zeeman, P.B.; Ritter, G.J., New measurements on the A1«PI» = X1«SIGMA» band system of AlH, Can. J. Phys., 1954, 32, 555. [all data]

Cade and Huo, 1967
Cade, P.E.; Huo, W.M., Electronic structure of diatomic molecules. VII.A. Hartree-Fock wavefunctions and energy quantities for the ground states of the second-row hydrides, AH, J. Chem. Phys., 1967, 47, 649. [all data]

Cade, Bader, et al., 1969
Cade, P.E.; Bader, R.F.W.; Henneker, W.H.; Keaveny, I., Molecular charge distributions and chemical binding. IV. The second-row diatomic hydrides AH, J. Chem. Phys., 1969, 50, 5313. [all data]

Laws, Stevens, et al., 1971
Laws, E.A.; Stevens, R.M.; Lipscomb, W.N., Magnetic properties of A1H and N2 from coupled Hartree-Fock theory, J. Chem. Phys., 1971, 54, 4269. [all data]


Notes

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