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magnesium oxide

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 March, 1977

Symbols used in the table of constants
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 24Mg16O
G 1Pi [40259.8]    [0.5224] 1   [2.27E-6]  [1.834] G rarrow A V 36365.4 Z
missing citation
           G rarrow X R 39868.6 Z
missing citation
F 1Pi (37922) [696] H   [0.5590] 2   [1.424E-6]  [1.7728] F rarrow X R 37879.1 Z
missing citation
E 1Sigma+ (37722) [705] 3 H   [0.5249] 1   [1.14E-6]  [1.829] E rarrow A V 34180 HQ
missing citation
           E rarrow X R 37683.5 Z
missing citation; missing citation
C 1Sigma- 30080.6 632.4 Z 5.2  0.5008 0.0048  [1.27E-6] 4  1.8729 C rarrow A 5 R 26500.94 Z
missing citation; Trajmar and Ewing, 1965
e 3Sigma- 6          (e larrow a) 
Evans and Mackie, 1974
D 1Delta 29851.6 632.5 Z 5.3  0.5014 0.0048  [1.26E-6] 7  1.8718 D rarrow A 5 8 R 26272.04 Z
Trajmar and Ewing, 1965
d 3Deltai (29300) 9 (650)   (0.50)     (1.87) d lrarrow a (V) 26867 HQ
Brewer and Porter, 1954; Evans and Mackie, 1974; Schamps and Gandara, 1976
c 3Sigma+ (28300) 10          (c larrow a) 25900
Evans and Mackie, 1974
B 1Sigma+ 199984.0 824.08 Z 4.76 11  0.5822 12 0.0045  1.14E-6 0.025E-6 1.7371 B rarrow A 13 V 16500.29 Z
missing citation
           B lrarrow X 14 V 20003.57 Z
Lagerqvist, 1943; Lagerqvist and Uhler, 1949; missing citation
A 1Pi 3563.3 664.44 Z 3.91  0.5056 15 0.0046  1.18E-6  1.8640  
a 3Pii (2400) 16 (650)   (0.50)     (1.87)  
X 1Sigma+ 0 785.06 Z 5.18  0.5743 12 0.0050  1.22E-6 0.02E-6 1.7490 17 


1Several rotational perturbations.
2Small Lambda-type doubling; intensity perturbations.
3Data for Mg18O are given by Antic-Jovanovic, Pesic, et al., 1976.
4D1 = 1.30E-6; H0 = 0.48E-11.
5Franck-Condon factors Srivastava and Maheshwari, 1967, Gandara, Schamps, et al., 1970, Shadrin and Zhirnov, 1975.
6Very weakly bound or repulsive state; see Schamps and Lefebvre-Brion, 1972. Continuous absorption above 31250 cm-1 by shock-heated MgO in Ar/O2 mixtures.
7D1 = 1.29E-6.
8For 18O - 16O isotope shifts see Trajmar and Ewing, 1965.
9A ~ -25.
10The assignment of the bands to MgO is still uncertain. See also Schamps and Lefebvre-Brion, 1972.
11Vibrational isotope shifts for 24Mg18O and 26Mg16O Pesic, 1964.
12RKR potential functions Thakur and Singh, 1967.
13Franck-Condon factors Nicholls, 1962; oscillator strength Main, Carlson, et al., 1967, Main and Schadee, 1969.
14Observed in absorption in shock-heated Ar/O2 mixtures containing MgO Evans and Mackie, 1974. Franck-Condon factors Nicholls, 1962, Ortenberg, Glasko, et al., 1964, Prasad, 1965; oscillator strength Main, Carlson, et al., 1967, Main and Schadee, 1969; dependence of transition moment on r from measured intensities Dube, 1973.
15Small Lambda-type doubling.
16A ~ -50; Te is the theoretical value of Schamps and Lefebvre-Brion, 1972. An experimental value of 3200 ± 1000 is given by Evans and Mackie, 1974.
17Theoretical ground state properties Yoshimine, 1968; more recent calculations of ground and excited states Schamps and Lefebvre-Brion, 1972.
18The dissociation energy (to Mg 1S + O 3P) is quite uncertain. The value given is the thermochemical value of Drowart, Exsteen, et al., 1964 as corrected Schamps and Lefebvre-Brion, 1972 for the presence of the low-lying a 3Pi state. From flame photometry Cotton and Jenkins, 1969 obtain 4.16 eV assuming a 3Sigma ground state, while Veits and Gurvich, 1956 also from flame photometry but assuming a 1Sigma ground state obtain 4.34 eV.


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

Trajmar and Ewing, 1965
Trajmar, S.; Ewing, G.E., The near-ultraviolet bands of MgO: analysis of the D1«DELTA»-A1«PI» and C1«SIGMA»-A1«PI» systems, Astrophys. J., 1965, 142, 77. [all data]

Evans and Mackie, 1974
Evans, P.J.; Mackie, J.C., Energy levels of gaseous magnesium monoxide and the bond dissociation energy, Chem. Phys., 1974, 5, 277. [all data]

Brewer and Porter, 1954
Brewer, L.; Porter, R.F., A thermodynamic and spectroscopic study of gaseous magnesium oxide, J. Chem. Phys., 1954, 22, 1867. [all data]

Schamps and Gandara, 1976
Schamps, J.; Gandara, G., A 3«DELTA»-3«PI» transition in the near-ultraviolet spectrum of MgO, J. Mol. Spectrosc., 1976, 62, 80. [all data]

Lagerqvist, 1943
Lagerqvist, A., The greeen bands of magnesium oxide, Ark. Mat. Astron. Fys., 1943, 29, 1. [all data]

Lagerqvist and Uhler, 1949
Lagerqvist, A.; Uhler, U., The red and green bands of magnesium oxide, Ark. Fys., 1949, 1, 459. [all data]

Antic-Jovanovic, Pesic, et al., 1976
Antic-Jovanovic, A.; Pesic, D.S.; Bojovic, V., On the MgO bands of the E1«SIGMA»-X1«SIGMA» system, J. Mol. Spectrosc., 1976, 60, 416. [all data]

Srivastava and Maheshwari, 1967
Srivastava, Y.P.; Maheshwari, R.C., Overlap integrals and r centroids of D1«DELTA» --> A1«PI» system of MgO, Proc. Phys. Soc. London, 1967, 90, 1177. [all data]

Gandara, Schamps, et al., 1970
Gandara, G.; Schamps, J.; Becart, M., Facteurs de Franck et Condon et r-centroides pour les systemes D1«DELTA» - A1«PI» et C1«SIGMA»- - A1«PI» de la molecule MgO, C.R. Acad. Sci. Paris, Ser. B, 1970, 270, 1213. [all data]

Shadrin and Zhirnov, 1975
Shadrin, O.P.; Zhirnov, N.I., Calculations of Franck-Condon factors with Poschl-Teller wave functions. 2: Vibrational transition probabilities in the C2«SIGMA»-X2«SIGMA» and D1«DELTA»-A1«PI» band systems of the RhC and MgO molecules, Opt. Spectrosc. Engl. Transl., 1975, 38, 367-368, In original 648. [all data]

Schamps and Lefebvre-Brion, 1972
Schamps, J.; Lefebvre-Brion, H., SCF calculations of the electronic states of magnesium monoxide, J. Chem. Phys., 1972, 56, 573. [all data]

Pesic, 1964
Pesic, D.S., Green bands of 24Mg18O and 26Mg16O molecules, Proc. Phys. Soc. London, 1964, 83, 885. [all data]

Thakur and Singh, 1967
Thakur, S.N.; Singh, R.B., Potential curves and bond strength of CP, BeO and MgO, J. Sci. Res. Banaras Hindu Univ., 1967, 18, 1, 253-264. [all data]

Nicholls, 1962
Nicholls, R.W., Franck-Condon factors to high vibrational quantum numbers II: SiO, MgO, SrO, AlO, VO, NO, J. Res. Nat. Bur. Stand. Sect. A, 1962, 66, 227. [all data]

Main, Carlson, et al., 1967
Main, R.P.; Carlson, D.J.; DuPuis, R.A., Measurement of oscillator strengths of the MgO(B1«SIGMA»+ - X1«SIGMA»+) and MgH(A2«PI» - X2«SIGMA»+) band systems, J. Quant. Spectrosc. Radiat. Transfer, 1967, 7, 805. [all data]

Main and Schadee, 1969
Main, R.P.; Schadee, A., On the oscillator strengths of MgO and F2, J. Quant. Spectrosc. Radiat. Transfer, 1969, 9, 713. [all data]

Ortenberg, Glasko, et al., 1964
Ortenberg, F.S.; Glasko, V.B.; Dmitriev, A.I., Vibrational transition probabilities for band systems of some diatomic oxides. II., Sov. Astron. Engl. Transl., 1964, 8, 258, In original 332. [all data]

Prasad, 1965
Prasad, K., Franck-Condon factors and r centroids for B-X system of MgO, Proc. Phys. Soc. London, 1965, 85, 810. [all data]

Dube, 1973
Dube, P.S., Variation of the electronic transition moment with the internuclear distance & the effective vibrational temperature in the B1«SIGMA»-X1«SIGMA» system of the emission spectrum of MgO, Indian J. Pure Appl. Phys., 1973, 2, 445. [all data]

Yoshimine, 1968
Yoshimine, Y., Computed ground state properties of BeO, MgO, CaO, and SrO in molecular orbital approximation, J. Phys. Soc. Jpn., 1968, 25, 1100. [all data]

Drowart, Exsteen, et al., 1964
Drowart, J.; Exsteen, G.; Verhaegen, G., Mass spectrometric determination of the dissociation energy of the molecules MgO, CaO, SrO and Sr2O, J. Chem. Soc. Faraday Trans., 1964, 60, 1920. [all data]

Cotton and Jenkins, 1969
Cotton, D.H.; Jenkins, D.R., Bond-dissociation energy of gaseous magnesium oxide, Trans. Faraday Soc., 1969, 65, 376. [all data]

Veits and Gurvich, 1956
Veits, I.V.; Gurvich, L.V., Dissociation energy of magnesium, calcium, strontium and barium oxides, Opt. Spektrosk., 1956, 1, 22. [all data]


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