Sodium hydride
- Formula: HNa
- Molecular weight: 23.99771
- IUPAC Standard InChI: InChI=1S/Na.H
- IUPAC Standard InChIKey: MPMYQQHEHYDOCL-UHFFFAOYSA-N
- CAS Registry Number: 7646-69-7
- Chemical structure:
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Gas phase 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.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 29.701 | kcal/mol | Review | Chase, 1998 | Data last reviewed in March, 1963 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 45.026 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in March, 1963 |
Gas Phase Heat Capacity (Shomate Equation)
Cp° = A + B*t + C*t2 + D*t3 +
E/t2
H° − H°298.15= A*t + B*t2/2 +
C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 −
E/(2*t2) + G
Cp = heat capacity (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.
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| Temperature (K) | 298. to 900. | 900. to 6000. |
|---|---|---|
| A | 4.441329 | 8.826831 |
| B | 10.64390 | 0.299826 |
| C | -9.602152 | -0.014660 |
| D | 3.261750 | 0.001056 |
| E | 0.034890 | -0.344755 |
| F | 28.09821 | 26.12359 |
| G | 47.82110 | 54.26759 |
| H | 29.70010 | 29.70010 |
| Reference | Chase, 1998 | Chase, 1998 |
| Comment | Data last reviewed in March, 1963 | Data last reviewed in March, 1963 |
Condensed phase 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.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°solid | -13.49 | kcal/mol | Review | Chase, 1998 | Data last reviewed in March, 1963 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°solid | 9.567 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in March, 1963 |
Solid Phase Heat Capacity (Shomate Equation)
Cp° = A + B*t + C*t2 + D*t3 +
E/t2
H° − H°298.15= A*t + B*t2/2 +
C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 −
E/(2*t2) + G
Cp = heat capacity (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.
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| Temperature (K) | 298. to 1500. |
|---|---|
| A | 5.317230 |
| B | 17.13220 |
| C | -10.40900 |
| D | 2.255180 |
| E | -0.076739 |
| F | -16.00570 |
| G | 10.90490 |
| H | -13.49000 |
| Reference | Chase, 1998 |
| Comment | Data last reviewed in March, 1963 |
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
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Individual Reactions
Na- + =
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 345.12 ± 0.48 | kcal/mol | D-EA | Patterson, Hotop, et al., 1974 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 340.23 ± 0.58 | kcal/mol | H-TS | Patterson, Hotop, et al., 1974 | gas phase |
Constants of diatomic molecules
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, 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 March, 1977
| 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Extensive theoretical calculations have been made of X 1Σ+ Cade and Huo, 1967 Sachs, Hinze, et al., 1975 Meyer and Rosmus, 1975 [see also Varshni and Shukla, 1963 Cade, Bader, et al., 1969] and of A 1Σ+, B 1Π, a 3Σ+, b 3Π, c 3Σ+ Sachs, Hinze, et al., 1975; B, a, and c are predicted to be unstable. The calculations of Sachs, Hinze, et al., 1975 include transition moments, band strengths, line strengths, and the farwing broadening of the sodium D line; see also Watson, Stewart, et al., 1976. Additional higher excited states have been computed by Numrich and Truhlar, 1975. | ||||||||||||
| b 3Π | (30940) 1 | (419) 1 | (50) 1 | (3.53) 1 | (0.85) 1 | (2.22) 1 | ||||||
| A 1Σ+ | 22719 | 310.6 $cZ | 1.696 2 | 2.27E-4 3 | 3.209 | A ↔ X 4 R | 22294.5 Z | |||||
| ↳missing citation; missing citation; Olsson, 1935; Pankhurst, 1949 | ||||||||||||
| X 1Σ+ | 0 | 1172.2 Z | 19.72 5 | 0.160 | 4.9012 | 0.1353 6 | 3.32E-4 6 | 1.8874 | ||||
Notes
| 1 | Theoretical 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. |
| 2 | B1= 1.823, B2= 1.875, B3= 1.908, B4= 1.930, B5= 1.938, B6= 1.941, B7= 1.936 Pankhurst, 1949. |
| 3 | He ~ +5.7E-8 Pankhurst, 1949; both Dv and Hv decrease with increasing v. |
| 4 | Radiative lifetimes τ(v'=3;J'=8) = 24.0 ns, τ(4;11) = 28.3 ns; τ(5;16) = 27.1 ns Baltayan, Jourdan, et al., 1976; τ(8;3) = 22.7 ns Dagdigian, 1976. |
| 5 | ωeze = -0.005 Pankhurst, 1949. |
| 6 | Rotational constants from Olsson, 1935, βe = -0.03E-4. Pankhurst, 1949 gives Be = 4.886, αe = 0.129, De ~ 3.15E-4, He ~ +1.7E-8 but includes only levels with v" ≥ 3. |
| 7 | Theoretica1 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. |
| 8 | Anomalous potential curve [an RKR curve has been constructed by Jain and Sah, 1963]; ΔG(3/2)= 329.9, ΔG(5/2)= 337.2, ΔG(7/2)= 343.7, ΔG(9/2)= 349.6, ΔG(11/2)= 353.9, ΔG(13/2)= 357.4, ΔG(15/2)= 359.2, ΔG(17/2)= 360.3, ΔG(19/2)= 360.1, ΔG(21/2)= 359.5, ΔG(23/2)= 357.7, ΔG(25/2)= 354.3, ΔG(27/2)= 352.3, ΔG(29/2)= 348.4, ΔG(31/2)= 343.9, ΔG(33/2)= 340.0,ΔG(35/2)= 333.7, ΔG(37/2)= 330.0, ΔG(39/2)= 323.7 [from band origins Pankhurst, 1949]. |
| 9 | ΔG(15/2)= 255.05, ΔG(17/2)= 256.92, ΔG(19/2)= 258.48, ΔG(21/2)= 259.39, ΔG(23/2)= 260.04, ΔG(25/2)= 260.22, ΔG(27/2)= 260.08, ΔG(29/2)= 259.61, ΔG(31/2)= 258.85, ΔG(33/2)= 257.6 (from band origins). |
| 10 | B7= 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. |
| 11 | D7...Dl7 = 0.53E-4...0.44E-4. |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, 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.
Chase, 1998
Chase, M.W., Jr.,
NIST-JANAF Themochemical Tables, Fourth Edition,
J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]
Patterson, Hotop, et al., 1974
Patterson, T.A.; Hotop, H.; Kasdan, A.; Norcross, D.W.; Lineberger, W.C.,
Resonances in Alkali Negative-Ion Photodetachment and Electron Affinities of the Corresponding Neutrals,
Phys. Rev. Lett., 1974, 32, 5, 189, https://doi.org/10.1103/PhysRevLett.32.189
. [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]
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]
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]
Varshni and Shukla, 1963
Varshni, Y.P.; Shukla, R.C.,
Alkali hydride molecules: potential energy curves and the nature of their binding,
Rev. Mod. Phys., 1963, 35, 130. [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]
Watson, Stewart, et al., 1976
Watson, D.K.; Stewart, R.F.; Dalgarno, A.,
Variational time-dependent Hartree-Fock calculations. A pseudopotential study of the alkali metal hydrides,
Mol. Phys., 1976, 32, 1661. [all data]
Numrich and Truhlar, 1975
Numrich, R.W.; Truhlar, D.G.,
Mixing of ionic and covalent configurations for NaH, KH, and MgH+. Potential energy curves and couplings between molecular states,
J. Phys. Chem., 1975, 79, 2745. [all data]
Olsson, 1935
Olsson, E.,
Das absorptionsspektrum des NaD,
Z. Phys., 1935, 93, 206. [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 A1Σ+ 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 A1Σ+ state,
J. Chem. Phys., 1976, 64, 2609. [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]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Constants of diatomic molecules, References
- Symbols used in this document:
S°gas,1 bar Entropy of gas at standard conditions (1 bar) S°solid Entropy of solid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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