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DP


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 July, 1977

Symbols used in the table of constants
SymbolMeaning
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 31PD
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
A 3Pii,0+ 29505 1 [1357.40] Z (50.8) 2  [4.1720] 3 4  [1.506E-4] 5  [1.4617] A rarrow X R 29495.66 6
missing citation; Rostas, Cossart, et al., 1974
A 3Pii,0- 29505 1 [1357.14] Z (50.8) 2  [4.1720] 3 4  [1.506E-4] 5  [1.4617] A rarrow X R 29495.37 6
missing citation; Rostas, Cossart, et al., 1974
A 3Pii,1 29505 1 [1357.21] Z (50.8) 2  [4.1720] 3 4  [1.506E-4] 5  [1.4617] A rarrow X R 29377.90 6
missing citation; Rostas, Cossart, et al., 1974
A 3Pii,2 29505 1 [1357.54] Z (50.8) 2  [4.1720] 3 4  [1.506E-4] 5  [1.4617] A rarrow X R 29264.21 6
missing citation; Rostas, Cossart, et al., 1974
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
X 3Sigma- 0 1699.2 7 23.0 7  4.4081 8 0.0928  1.16E-4  1.4220  

Notes

1A0= -115.74, A1= -115.55; see also 12.
2Estimated using isotope relations.
3For Lambda-doubling constants see Rostas, Cossart, et al., 1974.
4B1= 4.0047.
5D1= 1.640E-4.
6Subband origins as defined by Rostas, Cossart, et al., 1974.
7Constants deduced from isotope relations Rostas, Cossart, et al., 1974.
8Spin splitting constants lambda0= +2.211, gamma0= -0.0385; lambda1= +2.202, gamma1= 0.0381 Rostas, Cossart, et al., 1974.
9Adjusted theoretical value recommended by Meyer and Rosmus, 1975; see also Jordan, 1964, Cade and Huo, 1967, Liu, Legentil, et al., 1972.
10Lambda-type doubling |Deltav| = 0.1275J(J+l) - 0.54E-4J2(J+1)2.
11Sequence of nearly undegraded bands; the origins of the 1-1 and 2-2 bands are at 61554.5 and 61560.7 cm-1, respectively.
12A0 = -115.71, A1 = -115.20; see Rostas, Cossart, et al., 1974 who give also centrifugal distortion corrections AD as well as estimated spin-spin and second-order spin-orbit parameters.
13B1 = 7.5492. No emission has been observed from v=1 of PH, probably owing to weak predissociation by the repulsive 5Sigma- state arising from ground state atoms Rostas, Cossart, et al., 1974.
14D1 = 6.54E-4, H0 = -1.6E-8.
15Lifetime tau= 0.45 mus, corresponding to an absorption oscillator strength of 0.0078 Fink and Welge, 1964.
16Theoretical predictions Jordan, 1964, Cade, 1968, Liu, Legentil, et al., 1972, for a 1Delta confirmed by laser photoelectron spectrometry of PH-[see ref. Ishaque and Pearse, 1939 of PH-).
17N=4rarrow5 rotational transitions observed by the laser magnetic resonance method.
18Spin splitting constants lambda0 = +2.212, gamma0 = -0.0738; lambda1 = +2.207, gamma1 = -0.0726 Rostas, Cossart, et al., 1974.
19From the value for PH.

References

Go To: Top, 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.

Rostas, Cossart, et al., 1974
Rostas, J.; Cossart, D.; Bastien, J.R., Rotational analysis of the PH and PD A3«PI»i-X3«SIGMA»- band systems, Can. J. Phys., 1974, 52, 1274. [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]

Jordan, 1964
Jordan, P.C., Lower electronic levels of the radicals PH and PH2, J. Chem. Phys., 1964, 41, 1442. [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]

Liu, Legentil, et al., 1972
Liu, H.P.D.; Legentil, J.; Verhaegen, G., Calculated energy levels of some diatomic hydrides in Selected Topics in Molecular Physics [Proceedings of the national symposium at Ludwigsburg (Germany)], Clementi; Chemie GmbH, ed(s)., Weinheim, Bergstr., 1972, 19-33. [all data]

Fink and Welge, 1964
Fink, E.; Welge, K.H., Lebensdauer der Elektronenzustande N2(C3«PI»u), N2+(B2«SIGMA»u+), NH(A3«PI»), NH(c1«PI»), PH(3«PI»), Z. Naturforsch. A, 1964, 19, 1193. [all data]

Cade, 1968
Cade, P.E., Theoretical prediction of the singlet-triplet intercombination separations for NH, OH+, PH, and SH+, Can. J. Phys., 1968, 46, 1989. [all data]

Ishaque and Pearse, 1939
Ishaque, M.; Pearse, R.W.B., The «lambda»3400 bands of PH and PD, Proc. R. Soc. London A, 1939, 173, 265. [all data]


Notes

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