tritium
- Formula: T2
- Molecular weight: 6.0320985554
- IUPAC Standard InChI: InChI=1S/H2/h1H/i1+2T
- IUPAC Standard InChIKey: UFHFLCQGNIYNRP-JMRXTUGHSA-N
- CAS Registry Number: 10028-17-8
- Chemical structure:
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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, 1976
| 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| n 3Πu 5pπ | (120984.3) | 1348.89 | 22.52 | 10.021 | 0.294 | 0.0022 | 1.0562 | n → a R | 24923.03 | |||
| ↳Cunningham and Dieke, 1950 | ||||||||||||
| k 3Πu 4pπ | (118403.2) | 1355.39 | 22.026 1 | 0.133 | 10.053 | 0.296 | 0.0022 | 1.0545 | k → a R | 22345.34 | ||
| ↳Cunningham and Dieke, 1950 | ||||||||||||
| f 3Σu+ 4pσ | (116653) | [1278] | 9.90 | 0.30 | 1.063 | f → a R | 20561.9 | |||||
| ↳Cunningham and Dieke, 1950 | ||||||||||||
| d 3Πu 3pπ | (112736.0) | 1372.11 | 22.135 2 | 0.159 | 10.150 3 | 0.3050 3 | 0.0038 | 0.00217 4 | -0.000065 | 1.0494 | d → a R | 16686.44 |
| ↳Dieke and Tomkins, 1949 | ||||||||||||
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
| e 3Σu+ 3pσ | (107770.8) | 1272.28 | 23.03 5 | 0.17 | 9.2056 | 0.2803 | -0.00156 | 0.1887 | -0.000045 | 1.10197 | e → a R | 11671.06 |
| ↳Dieke and Tomkins, 1951 | ||||||||||||
| a 3Σg+ 2sσ | (95965.4) 6 | 1541.57 | 24.47 7 | 0.312 | 11.4374 | 0.3258 8 | 0.98862 | (a-x) | (95464.4) 9 | |||
| b 3Σu+ 2pσ 10 | a → b | |||||||||||
| F 1Σg+ 2pσ2 | (100935.9) 11 | [706.0] 12 | B8=2.50 13 | r8=2.11 | F → B R | 14 | ||||||
| ↳Dieke and Cunningham, 1965 | ||||||||||||
| E 1Σg+ 2sσ | (100136.7) | 1454.18 | 30.52 | 10.9306 | 0.3659 | 0.2403 | 1.01128 | E → B V | 8765.40 | |||
| ↳Dieke and Cunningham, 1965 | ||||||||||||
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
| C 1Πu 2pπ | (100099.7) 6 | (C-X) | (99536.9) 15 | |||||||||
| B 1Σu+ 2pσ | (91696.3) 6 | 787.28 16 | 7.013 16 | 6.716 17 | 0.2076 17 | 0.0072 | 0.173 17 | -0.0008 | 1.2901 | (B-X) | (90825.0) 18 | |
| X 1Σg+ 1sσ2 | 0 | 2546.47 19 | 41.23 19 | 20.335 19 | 0.5887 20 | (0.74142) | ||||||
| ↳Cashion, 1966 | ||||||||||||
Notes
| 1 | missing note |
| 2 | ωeze = -0.002. |
| 3 | The rotational constants refer to 3Π-; 3Π+ is perturbed. The Λ-type doubling is somewhat irregular. |
| 4 | missing note |
| 5 | ωeze = -0.0204. |
| 6 | From the Te values of H2 and D2 assuming that the electronic isotope shift is proportional to (1 - μH2/μT2). |
| 7 | ωeze = -0.016. |
| 8 | missing note |
| 9 | From Te assuming Y00 (a 3Σg+) = 0 but taking account of Y00 in the ground state X 1Σg+ (see 19). |
| 10 | Repulsive state, lower state of T2 continuum. |
| 11 | From the observed v80 and the energy of v=8 above the outer minimum of the E,F double-minimum state as calculated by Kolos and Wolniewicz, 1969. |
| 12 | Calculated ΔG(1/2) value for the outer minimum Kolos and Wolniewicz, 1969. |
| 13 | Vibrational numbering of Kolos and Wolniewicz, 1969. The D8 value is large and negative. For higher vibrational levels (above the potential maximum) Bv is larger, e.g. Dieke and Cunningham, 1965 give B13 = 3.892 Dieke and Cunningham, 1965, and D13 = 0.00109 has the normal sign, in agreement with the fact that for these levels the vibrational motion covers both minima of the E,F state. v=0...7 levels not yet observed. |
| 14 | According to Kolos and Wolniewicz, 1969 the lowest level of the outer minimum is expected at 9204.5 cm-1 above B 1Σu+(v=0). The v=8 level lies just below the potential maximum. |
| 15 | From Te and the zero-point energy calculated by Kolos and Wolniewicz, 1968. |
| 16 | From the R(0) lines in the E,F-B system Dieke and Cunningham, 1965: ωeye = +0.0912 Dieke and Cunningham, 1965. The zero-point energy (Y00 = 2.6 included) is 394.46 cm-1. |
| 17 | From combination differences formed from the data on E,F-B Dieke and Cunningham, 1965; βe = -0.0008. |
| 18 | From the calculated Te and the zero-point energies as given in 16 and 19. |
| 19 | Calculated by Cashion, 1966 from the potential function of Kolos and Wolniewicz, 1965 and based on v = 0...3 only: experimental values are not available. The zero-point energy (Y00 = 2.8 included) is 1265.74 cm-1. |
| 20 | αv= +0.0053(v+1/2)2 - 0.00018(v+1/2)3; see 19. |
| 21 | D00= 37028.4 cm-1 Kolos and Wolniewicz, 1968, 2, calculated from ab initio potential function Kolos and Wolniewicz, 1968, 2; non- adiabatic corrections which are certainly less than +0.2 cm-1 and Lamb shift corrections (~ 0.2 cm-1) are not included. No observed value is available yet. |
| 22 | From the theoretical values of D00(T2) and D00(T2+), and I.P.(T). |
References
Go To: Top, Constants of diatomic molecules, NIST Subscription Links, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Cunningham and Dieke, 1950
Cunningham; Dieke,
Johns Hopkins University, Department of Physics, Rpt. NYO-692, 1950, 1. [all data]
Dieke and Tomkins, 1949
Dieke, G.H.; Tomkins, F.S.,
The molecular spectrum of hydrogen. The Fulcher bands of TH and T2,
Phys. Rev., 1949, 76, 283. [all data]
Dieke and Tomkins, 1951
Dieke, G.H.; Tomkins, F.S.,
The 3p3Σ→2s3Σ-bands of TH and T2,
Phys. Rev., 1951, 82, 796. [all data]
Dieke and Cunningham, 1965
Dieke, G.H.; Cunningham, S.P.,
Bands of D2 and T2 originating from the lowest excited 1Σg states (1sσ)(2sσ)1Σg and (2pσ)21Σg,
J. Mol. Spectrosc., 1965, 18, 288. [all data]
Cashion, 1966
Cashion, J.K.,
Properties of the 1Σg+ state of H2 calculated from an accurate adiabatic potential,
J. Chem. Phys., 1966, 45, 1037. [all data]
Kolos and Wolniewicz, 1969
Kolos, W.; Wolniewicz, L.,
Theoretical investigation of the lowest double-minimum state E, F1Σg+ of the hydrogen molecule,
J. Chem. Phys., 1969, 50, 3228. [all data]
Kolos and Wolniewicz, 1968
Kolos, W.; Wolniewicz, L.,
Vibrational and rotational energies of the B1Σu+, C1Πu, C1Πu, and a3Σg+ states of the hydrogen molecule,
J. Chem. Phys., 1968, 48, 3672. [all data]
Kolos and Wolniewicz, 1965
Kolos, W.; Wolniewicz, L.,
Potential-energy curves for the X1Σg+, b3Σu+, and C1Πu states of the hydrogen molecule,
J. Chem. Phys., 1965, 43, 2429. [all data]
Kolos and Wolniewicz, 1968, 2
Kolos, W.; Wolniewicz, L.,
Improved theoretical ground-state energy of the hydrogen molecule,
J. Chem. Phys., 1968, 49, 404. [all data]
Notes
Go To: Top, Constants of diatomic molecules, NIST Subscription Links, References
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