t-H2C=CH-CH=CH2+

Vibrational and/or electronic energy levels

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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: Marilyn E. Jacox

State:   E
 Energy 
 (cm-1) 		  Med.   Transition   λmin 
 (nm) 		  λmax 
 (nm) 		  References
To = 49210 ± 80 gas Eland, 1969
Holland, MacDonald, et al., 1996
Vib. 
sym. 		  No.   Approximate 
 type of mode 		  cm-1   Med.   Method   References
1130 ± 80 gas PE Holland, MacDonald, et al., 1996

State:   D
 Energy 
 (cm-1) 		  Med.   Transition   λmin 
 (nm) 		  λmax 
 (nm) 		  References
Tx = 39000 ± 800 gas Holland, MacDonald, et al., 1996

State:   C
 Energy 
 (cm-1) 		  Med.   Transition   λmin 
 (nm) 		  λmax 
 (nm) 		  References
To = 33000 ± 80 gas Eland, 1969
Holland, MacDonald, et al., 1996
Tx = 33890 Ar Bally, Nitsche, et al., 1984
Vib. 
sym. 		  No.   Approximate 
 type of mode 		  cm-1   Med.   Method   References
1290 ± 80 gas PE Holland, MacDonald, et al., 1996

State:   B
 Energy 
 (cm-1) 		  Med.   Transition   λmin 
 (nm) 		  λmax 
 (nm) 		  References
Tx = 25250 ± 800 gas Eland, 1969
Holland, MacDonald, et al., 1996

State:   A
 Energy 
 (cm-1) 		  Med.   Transition   λmin 
 (nm) 		  λmax 
 (nm) 		  References
To = 18720 ± 80 gas Eland, 1969
Holland, MacDonald, et al., 1996
Tx = 18720 Ar Bally, Nitsche, et al., 1984

State:   X

Vib. 
sym. 		  No.   Approximate 
 type of mode 		  cm-1   Med.   Method   References
ag 4 C=C stretch 1620 ± 2 gas PE TPI Holland, MacDonald, et al., 1996
Hofstein and Johnson, 2000
Liu and Anderson, 2001
5 1479 ± 2 gas TPI Hofstein and Johnson, 2000
6 1281 ± 2 gas TPI Hofstein and Johnson, 2000
7 1259 ± 2 gas PE TPI Holland, MacDonald, et al., 1996
Hofstein and Johnson, 2000
Liu and Anderson, 2001
8 923 ± 2 gas TPI Hofstein and Johnson, 2000
9 511 ± 2 gas PE TPI Holland, MacDonald, et al., 1996
Hofstein and Johnson, 2000
Liu and Anderson, 2001
au 11 1000.9 Ar IR Tang, Zhang, et al., 1993
Keszthelyi, Wilbrandt, et al., 1996
bg 14 1000 ± 2 gas TPI Hofstein and Johnson, 2000
15 901 ± 2 gas TPI Hofstein and Johnson, 2000
bu 17 3125.3 Ar IR Tang, Zhang, et al., 1993
Keszthelyi, Wilbrandt, et al., 1996
18 3073.7 Ar IR Tang, Zhang, et al., 1993
Keszthelyi, Wilbrandt, et al., 1996
19 3026.3 Ar IR Tang, Zhang, et al., 1993
Keszthelyi, Wilbrandt, et al., 1996
20 1477.5 Ar IR Tang, Zhang, et al., 1993
Keszthelyi, Wilbrandt, et al., 1996
21 1330 T Ar IR Tang, Zhang, et al., 1993
Keszthelyi, Wilbrandt, et al., 1996
22 1251.1 Ar IR Tang, Zhang, et al., 1993
Keszthelyi, Wilbrandt, et al., 1996
23 1006.1 Ar IR Tang, Zhang, et al., 1993
Keszthelyi, Wilbrandt, et al., 1996

Additional references: Jacox, 1998, page 342; Jacox, 2003, page 363

Notes

TTentative assignment or approximate value
oEnergy separation between the v = 0 levels of the excited and electronic ground states.
xEnergy separation between the band maximum of the excited electronic state and the v = 0 level of the ground state.

References

Go To: Top, Vibrational and/or electronic energy levels, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Eland, 1969
Eland, J.H.D., Photoelectron spectra of conjugated hydrocarbons and heteromolecules, Intern. J. Mass Spectrom. Ion Phys., 1969, 2, 471. [all data]

Holland, MacDonald, et al., 1996
Holland, D.M.P.; MacDonald, M.A.; Hayes, M.A.; Baltzer, P.; Wannberg, B.; Lundqvist, M., et al., An experimental and theoretical study of the valence shell photoelectron spectrum of butadiene, J. Phys. B: At. Mol. Opt. Phys., 1996, 29, 14, 3091, https://doi.org/10.1088/0953-4075/29/14/020 . [all data]

Bally, Nitsche, et al., 1984
Bally, T.; Nitsche, S.; Roth, K.; Haselbach, E., Excited states of polyene radical cations: limitations of Koopmans' theorem, J. Am. Chem. Soc., 1984, 106, 14, 3927, https://doi.org/10.1021/ja00326a007 . [all data]

Hofstein and Johnson, 2000
Hofstein, J.D.; Johnson, P.M., MATI and PIRI studies of the X and à state of trans-1,3-butadiene cation, Chem. Phys. Lett., 2000, 316, 3-4, 229, https://doi.org/10.1016/S0009-2614(99)01290-7 . [all data]

Liu and Anderson, 2001
Liu, J.; Anderson, S.L., Multiphoton ionization and photoelectron spectroscopy of 1,3-trans-butadiene via its 3dπ Rydberg state, J. Chem. Phys., 2001, 114, 15, 6618, https://doi.org/10.1063/1.1356736 . [all data]

Tang, Zhang, et al., 1993
Tang, W.; Zhang, X.-L.; Bally, T., How ionization affects chemical bonding: IR spectra and SQM force field of the butadiene cation radical, J. Phys. Chem., 1993, 97, 17, 4373, https://doi.org/10.1021/j100119a020 . [all data]

Keszthelyi, Wilbrandt, et al., 1996
Keszthelyi, T.; Wilbrandt, R.; Bally, T.; Roulin, J.-L., Radical Cation of 1,3-Butadiene: Resonance Raman Spectrum of Deuterated Derivatives and Improved Force Field, J. Phys. Chem., 1996, 100, 42, 16850, https://doi.org/10.1021/jp961839x . [all data]

Jacox, 1998
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement A, J. Phys. Chem. Ref. Data, 1998, 27, 2, 115-393, https://doi.org/10.1063/1.556017 . [all data]

Jacox, 2003
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement B, J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629 . [all data]

Notes

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