Imidogen-d
- Formula: DN
- Molecular weight: 16.0208
- IUPAC Standard InChI: InChI=1S/HN/h1H/i1D
- IUPAC Standard InChIKey: PDCKRJPYJMCOFO-MICDWDOJSA-N
- CAS Registry Number: 15123-00-9
- Chemical structure:
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Gas phase thermochemistry data
Go To: Top, Constants of diatomic molecules, References, Notes
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 | 89.701 | kcal/mol | Review | Chase, 1998 | Data last reviewed in June, 1977 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 44.751 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in June, 1977 |
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 1300. | 1300. to 6000. |
|---|---|---|
| A | 6.668041 | 8.316910 |
| B | -0.315127 | 0.437737 |
| C | 2.615321 | -0.060343 |
| D | -1.112891 | 0.003964 |
| E | 0.017360 | -0.928873 |
| F | 87.76350 | 85.41709 |
| G | 52.90521 | 52.65631 |
| H | 89.70010 | 89.70010 |
| Reference | Chase, 1998 | Chase, 1998 |
| Comment | Data last reviewed in June, 1977 | Data last reviewed in June, 1977 |
Constants of diatomic molecules
Go To: Top, Gas phase 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| d 1Σ+ | 83168 | 1953.7 Z | 38.2 | 7.693 | 0.257 1 | .0033 | [4.81E-4] 1 | 1.1156 | d → c V | 39484.22 Z | ||
| ↳missing citation; Graham and Lew, 1978 | ||||||||||||
| d → b R | 61721.5 (Z) | |||||||||||
| ↳Whittaker, 1969 | ||||||||||||
| c 1Π | 43786 | 1756.5 Z | 50.95 | -10.37 | 7.833 2 3 | 0.379 4 | -0.047 4 | [6.07E-4] 5 | 1.1055 | c → b R | 22237.31 Z | |
| ↳missing citation | ||||||||||||
| c ↔ a 6 R | 30849.06 Z | |||||||||||
| ↳Dieke and Blue, 1934; Florent and Leach, 1952; missing citation; missing citation | ||||||||||||
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
| A 3Πi | 29820 7 | 2361 8 | 53 8 | [8.7575] 9 | 0.2829 10 | -0.0033 | [5.087E-4] 9 | 1.0372 | A ↔ X 11 | 29798.75 Z | ||
| ↳missing citation; Kopp, Kronekvist, et al., 1965; Shimauchi, 1966; Shimauchi, 1967; missing citation | ||||||||||||
| b 1Σ+ | 21198 | [2371.81] Z | 38.8 12 | 8.9472 | 0.2383 | 4.64E-4 | 1.0344 | b → X 11 | 21225 Z | |||
| ↳Gilles, Masanet, et al., 1974 | ||||||||||||
| a 1Δ | (12596) | [2356.17] Z | (36) 13 | 8.9542 | 0.2427 | [4.838E-4] 14 | 1.0340 | (a-X) | 12613 15 | |||
| X 3Σ- | 0 | 2398 8 | 42 8 | [8.7913] 16 | 0.2531 17 | [4.904E-4] 16 | 1.03612 18 | |||||
| ↳Wayne and Radford, 1976 | ||||||||||||
Notes
| 1 | γe=+0.0033 (v=0,1,2), B3 = 6.864; D1,2,3(E-4 cm-1)= 4.50, 4.51, 12 Graham and Lew, 1978; H0= +2.49E-8 Graham and Lew, 1978. |
| 2 | Λ-type doubling Δ vef(v=0) = +0.00436J(J+1) Whittaker, 1967, Graham and Lew, 1978, and increasing with v Whittaker, 1967, Graham and Lew, 1978. |
| 3 | Predissociation by rotation in v=0... 3 above J=30, 25, 18, 5, respectively Graham and Lew, 1978. |
| 4 | γe=-0.047 (v2); B3 =5.803 Graham and Lew, 1978. |
| 5 | D1,2,3(E-4 cm-1)= 6.49, 8.06, 27; H0,1,2(E-8 cm-1)= -4.0, -13.2, -38.5. |
| 6 | Observed in absorption by Bollmark, Kopp, et al., 1970 in the flash photolysis of DN3. |
| 7 | A0 = -34.58; from Veseth, 1972 who gives additional multiplet splitting constants. See also Kovacs and Korwar, 1970. |
| 8 | Calculated from the constants for NH. The origins of the A ↔ X 1-1 and 2-2 bands are at 29738.42 and 29658.19 cm-1 . |
| 9 | "True" constants calculated by Veseth, 1972 from the data of Bollmark, Kopp, et al., 1970, H0 = +1.57E-8. The Λ-type doubling parameters were also evaluated by Veseth, 1972. B0(effective) = 8.7610 cm-1 Shimauchi, 1966; for effective Dv, Hv values (v=0,1,2) see Shimauchi, 1966, Shimauchi, 1967. |
| 10 | αe and γe refer to the effective rotational constants of Shimauchi, 1966, Shimauchi, 1967. |
| 11 | Undegraded 0-0 band. |
| 12 | Average of two values obtained a) from ωexe of NH and b) from bandhead measurements and calculated head-origin separations in the d→b system. |
| 13 | From a comparison with ΔG(1/2) of NH. |
| 14 | D1 = 4.71E-4, H0 = +2.09E-8. |
| 15 | v00(b-x) + v00(c-b) - v00(c-a). |
| 16 | "True" B0 and D0 from Veseth, 1972, H0 = +l.82E-8; multiplet splitting parameters λ0 ~ +0.895, γ0 = -0.0061. The evaluation of these constants Veseth, 1972 takes fully into account the 3Π ~ 3Σ- interaction and thus gives results that differ considerably from the effective constants Kopp, Kronekvist, et al., 1965, Shimauchi, 1966, Bollmark, Kopp, et al., 1970. The latter are in good agreement with the more precise constants from the laser-magnetic-resonance spectra Wayne and Radford, 1976: B0 = 8.7815, λ0 = +0.9184, γ0 = -0.0294. Effective Dv, Hv values in Shimauchi, 1966, Shimauchi, 1967. From the effective Bv values Kopp, Kronekvist, et al., 1965, Shimauchi, 1966, Shimauchi, 1967. |
| 17 | missing note |
| 18 | Rotation sp. 20 |
| 19 | From the limiting curve of dissociation in c 1Π Graham and Lew, 1978; see 3. For NH ΔG(3/2) = 1694.08. The theoretical calculations of missing citation predict a potential maximum resulting from the avoided crossing of the two 1Π states arising from N(2D)+H(2S) and N(2P)+H(2S). |
| 20 | Laser magnetic resonance; hyperfine structure constants. |
References
Go To: Top, Gas phase 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]
Graham and Lew, 1978
Graham, W.R.M.; Lew, H.,
Spectra of the d1Σ+-c1Π and d1Σ+-b1Σ+ systems and dissociation energy of NH and ND,
Can. J. Phys., 1978, 56, 85. [all data]
Whittaker, 1969
Whittaker, F.L.,
Observation of the d1Σ+ -b1Σ+ system of NH and ND in the vacuum ultraviolet,
Can. J. Phys., 1969, 47, 1291. [all data]
Dieke and Blue, 1934
Dieke, G.H.; Blue, R.W.,
A1Π → 1Δ band of NH and the corresponding ND band,
Phys. Rev., 1934, 45, 395. [all data]
Florent and Leach, 1952
Florent, R.; Leach, S.,
Contribution a l'etude du spectre d'emission de l'ammoniac et de l'ammoniac lourd: la transition 1Π→1Δ des radicaux NH et ND,
J. Phys. Radium, 1952, 13, 377. [all data]
Kopp, Kronekvist, et al., 1965
Kopp, I.; Kronekvist, M.; Aslund, N.,
On the triplet bands of ND,
Ark. Fys., 1965, 30, 9. [all data]
Shimauchi, 1966
Shimauchi, M.,
Rotational isotope effect in the (A3Πi - X3Σ-) system of NH and ND,
Sci. Light (Tokyo), 1966, 15, 161. [all data]
Shimauchi, 1967
Shimauchi, M.,
Rotational analysis of the (2,2) band of the (A3Πi - X3Σ-) system of ND,
Sci. Light (Tokyo), 1967, 16, 185. [all data]
Gilles, Masanet, et al., 1974
Gilles, A.; Masanet, J.; Vermeil, C.,
Direct determination of the NH b1Σ+ → X3Σ- energy difference,
Chem. Phys. Lett., 1974, 25, 346. [all data]
Wayne and Radford, 1976
Wayne, F.D.; Radford, H.E.,
The laser magnetic resonance spectra of imine (NH) and its isotopes,
Mol. Phys., 1976, 32, 1407. [all data]
Whittaker, 1967
Whittaker, F.L.,
The Δv=0 sequence in the d1Σ+ - c1Π system of NH and ND,
Proc. Phys. Soc. London, 1967, 90, 535. [all data]
Bollmark, Kopp, et al., 1970
Bollmark, P.; Kopp, I.; Rydh, B.,
Rotational analysis of the ND A 3Πi-X3Σ- (0,0) band,
J. Mol. Spectrosc., 1970, 34, 487. [all data]
Veseth, 1972
Veseth, I.,
Fine structure of 3Π and 3Σ- states in diatomic molecules,
J. Phys. B:, 1972, 5, 229. [all data]
Kovacs and Korwar, 1970
Kovacs, I.; Korwar, V.M.,
On the anomalous multiplet splitting of the triplet terms of the ND molecule,
Acta Phys. Acad. Sci. Hung., 1970, 29, 85. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Constants of diatomic molecules, References
- Symbols used in this document:
S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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