Deuterium cation
- Formula: D2+
- Molecular weight: 4.0276549757
- CAS Registry Number: 12184-84-8
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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 |
|---|---|---|---|---|---|
| S°gas,1 bar | 156.71 | J/mol*K | Review | Chase, 1998 | Data last reviewed in September, 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 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C 2Πu2pπ | 1 | (188.0) | (3.14) 2 | -0.027 | (0.950) | (0.026) 3 | -0.0003 | (4.198) | (C-B) | (8836) | ||
| ↳Kroll, 1970 | ||||||||||||
| B 2Σg+3dσ | 1 | (309.4) | (2.62) 4 | 0.011 | (0.766) | (0.011) | (4.675) | |||||
| X 2Σg+1sσ | 0 | [1577.3] 5 | 15.016 6 | 0.560 6 | 0.0053 6 | 1.0559 | ||||||
Notes
| 1 | Data for these two states are entirely theoretical Kroll, 1970. |
| 2 | missing note |
| 3 | missing note |
| 4 | missing note |
| 5 | ΔG(3/2) = 1512.1 Takezawa and Tanaka, 1975; from Rydberg series of D2 Takezawa and Tanaka, 1975. Corresponding theoretical values 1577.15, 1512.47 [adiabatic approximation Hunter, Yau, et al., 1974]. Higher vibrational levels [observed in photoionization Villarejo, 1968 and photoelectron Spohr and Puttkamer, 1967 spectra] and rotational levels, including quasi-bound levels, calculated by Hunter and Pritchard, 1967, Hunter, Yau, et al., 1974. Franck-Condon factors for photoionization of D2 from X 1Σg+ calculated by Halmann and Laulicht, 1965, Dunn, 1966 and measured by Spohr and Puttkamer, 1967, Villarejo, 1968. |
| 6 | Extrapo1ated Cunningham and Dieke, 1950 from low members of the Rydberg series np3Π(n=2...6) of D2. See also 5. |
| 7 | From D00(D2) and I.P.(D2); theoretical value D00= 2.69192 eV Bishop, 1974. |
| 8 | Theoretical value Bishop, 1976. |
| 9 | Calculated from the Born-Oppenheimer potential function and the adiabatic corrections (scaled down for T2+) given by Bishop and Wetmore, 1973. |
| 10 | Extrapolated Cunningham and Dieke, 1950 from low members of the Rydberg series np3Π(n=2.. .5) of T2. |
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]
Kroll, 1970
Kroll, M.,
A prediction of the discrete electronic transition 2pπu-3dσg of H2+,
J. Mol. Spectrosc., 1970, 35, 436. [all data]
Takezawa and Tanaka, 1975
Takezawa, S.; Tanaka, Y.,
The absorption spectrum of D2 in the vacuum-uv region, Rydberg bands, noσ1Σu+←X1Σg+ and npπ1π←X1Σg+ with n=4-6, and the ionization energy,
J. Mol. Spectrosc., 1975, 54, 379. [all data]
Hunter, Yau, et al., 1974
Hunter, G.; Yau, A.W.; Pritchard, H.O.,
Rotation-vibration level energies of the hydrogen and deuterium molecule-ions,
At. Data Nucl. Data Tables, 1974, 14, 11. [all data]
Villarejo, 1968
Villarejo, D.,
Measurement of threshold electrons in the photoionization of H2 and D2,
J. Chem. Phys., 1968, 48, 4014. [all data]
Spohr and Puttkamer, 1967
Spohr, R.; Puttkamer, E.v.,
Energiemessung von Photoelektronen und Franck-Condon-Faktoren der Schwingungsubergange einiger Molekulionen,
Z. Naturforsch., 1967, 22a, 705. [all data]
Hunter and Pritchard, 1967
Hunter, G.; Pritchard, H.O.,
Born-Oppenheimer separation for three-particle systems. III. Applications,
J. Chem. Phys., 1967, 46, 2153. [all data]
Halmann and Laulicht, 1965
Halmann, M.; Laulicht, I.,
Isotope effects on vibrational transition probabilities. III. Ionization of isotopic H2, N2,,O2, NO, CO, and HCl molecules,
J. Chem. Phys., 1965, 43, 1503. [all data]
Dunn, 1966
Dunn, G.H.,
Franck-Condon factors for the ionization of H2 and D2,
J. Chem. Phys., 1966, 44, 2592. [all data]
Cunningham and Dieke, 1950
Cunningham; Dieke,
Johns Hopkins University, Department of Physics, Rpt. NYO-692, 1950, 1. [all data]
Bishop, 1974
Bishop, D.M.,
Non-adiabatic calculations for H2+, HD+ and D2+,
Mol. Phys., 1974, 28, 1397. [all data]
Bishop, 1976
Bishop, D.M.,
Accurate calculation of the infrared spectra of HD+, HT+, and DT+,
Phys. Rev. Lett., 1976, 37, 8, 484-485. [all data]
Bishop and Wetmore, 1973
Bishop, D.M.; Wetmore, R.W.,
Vibrational spacings for H2+, D2+ and H2,
Mol. Phys., 1973, 26, 145. [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) - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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