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sodium deuteride

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 23NaD
A 1Sigma+  1   2   3   A larrow X R v(7-0)=24106.2 Z
Olsson, 1935
X 1Sigma+ 0 [826.10] Z   2.5575 0.0520  0.915E-4 -9E-7 1.8866  


1DeltaG(15/2)= 255.05, DeltaG(17/2)= 256.92, DeltaG(19/2)= 258.48, DeltaG(21/2)= 259.39, DeltaG(23/2)= 260.04, DeltaG(25/2)= 260.22, DeltaG(27/2)= 260.08, DeltaG(29/2)= 259.61, DeltaG(31/2)= 258.85, DeltaG(33/2)= 257.6 (from band origins).
2B7= 1.010, B8= 1.012, B9= 1.012, B10= 1.010, B11= 1.007, B12= 1.003, B13= 0.998, B14= 0.991, B15= 0.984, B16= 0.975, B17= 0.95.
3D7...Dl7 = 0.53E-4...0.44E-4.
4Theoretica1 value as modified by Meyer and Rosmus, 1975; the computational results are De0 = 1.92 Meyer and Rosmus, 1975 and 1.88 eV Sachs, Hinze, et al., 1975. Extrapolation of the ground state vibrational levels suggests 2.1 eV.
5Theoretical predictions of Sachs, Hinze, et al., 1975 who feel, however, that the true potential of this state is considerably deeper than the calculated potential curve.
6Anomalous potential curve [an RKR curve has been constructed by Jain and Sah, 1963]; DeltaG(3/2)= 329.9, DeltaG(5/2)= 337.2, DeltaG(7/2)= 343.7, DeltaG(9/2)= 349.6, DeltaG(11/2)= 353.9, DeltaG(13/2)= 357.4, DeltaG(15/2)= 359.2, DeltaG(17/2)= 360.3, DeltaG(19/2)= 360.1, DeltaG(21/2)= 359.5, DeltaG(23/2)= 357.7, DeltaG(25/2)= 354.3, DeltaG(27/2)= 352.3, DeltaG(29/2)= 348.4, DeltaG(31/2)= 343.9, DeltaG(33/2)= 340.0,DeltaG(35/2)= 333.7, DeltaG(37/2)= 330.0, DeltaG(39/2)= 323.7 [from band origins Pankhurst, 1949].
7B1= 1.823, B2= 1.875, B3= 1.908, B4= 1.930, B5= 1.938, B6= 1.941, B7= 1.936 Pankhurst, 1949.
8He ~ +5.7E-8 Pankhurst, 1949; both Dv and Hv decrease with increasing v.
9Radiative lifetimes tau(v'=3;J'=8) = 24.0 ns, tau(4;11) = 28.3 ns; tau(5;16) = 27.1 ns Baltayan, Jourdan, et al., 1976; tau(8;3) = 22.7 ns Dagdigian, 1976.
10weze = -0.005 Pankhurst, 1949.
11Rotational constants from Olsson, 1935, betae = -0.03E-4. Pankhurst, 1949 gives Be = 4.886, alphae = 0.129, De ~ 3.15E-4, He ~ +1.7E-8 but includes only levels with v" geq 3.


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

Olsson, 1935
Olsson, E., Das absorptionsspektrum des NaD, Z. Phys., 1935, 93, 206. [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]

Sachs, Hinze, et al., 1975
Sachs, E.S.; Hinze, J.; Sabelli, N.H., MCSCF calculations for six states of NaH, J. Chem. Phys., 1975, 62, 3367. [all data]

Jain and Sah, 1963
Jain, D.C.; Sah, P., Potential-energy curves of the excited states of alkali hydride molecules, J. Chem. Phys., 1963, 38, 1553. [all data]

Pankhurst, 1949
Pankhurst, R.C., The emission spectrum of sodium hydride, Proc. Phys. Soc. London Sect. A, 1949, 62, 191. [all data]

Baltayan, Jourdan, et al., 1976
Baltayan, P.; Jourdan, A.; Nedelec, O., Radiative lifetime of NaH A1«SIGMA»+ in a high frequency discharge, Phys. Lett. A, 1976, 58, 443. [all data]

Dagdigian, 1976
Dagdigian, P.J., Detection of LiH and NaH molecular beams by laser fluorescence and measurement of radiative lifetimes of the A1«SIGMA»+ state, J. Chem. Phys., 1976, 64, 2609. [all data]


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