CaC5H5

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:   B
 Energy 
 (cm-1) 		  Med.   Transition   λmin 
 (nm) 		  λmax 
 (nm) 		  References
To = 16772 ± 5 T gas B-X 585 607 O'Brien and Bernath, 1986
Robles, Ellis, et al., 1992
Vib. 
sym. 		  No.   Approximate 
 type of mode 		  cm-1   Med.   Method   References
a1 Ca..C5 stretch 300 ± 5 gas LF O'Brien and Bernath, 1986

State:   A
 Energy 
 (cm-1) 		  Med.   Transition   λmin 
 (nm) 		  λmax 
 (nm) 		  References
To = 14535.44 gas A-X 645 745 O'Brien and Bernath, 1986
Ellis, Robles, et al., 1991
Robles, Ellis, et al., 1992
Cerny, Williamson, et al., 1995
Vib. 
sym. 		  No.   Approximate 
 type of mode 		  cm-1   Med.   Method   References
a1 3 CH wag 738 gas LF Robles, Ellis, et al., 1992
4 Ca..C5 stretch 330.19 gas LF O'Brien and Bernath, 1986
Ellis, Robles, et al., 1991
Robles, Ellis, et al., 1992
Cerny, Williamson, et al., 1995
e1 10 Ca..C5 bend 222 H gas LF Robles, Ellis, et al., 1992
e2 13 CH deform. 1039 T gas LF Robles, Ellis, et al., 1992
15 CH wag 869 T gas LF Robles, Ellis, et al., 1992

State:   X

Vib. 
sym. 		  No.   Approximate 
 type of mode 		  cm-1   Med.   Method   References
a1 4 Ca..C5 stretch 311 gas LF O'Brien and Bernath, 1986
Robles, Ellis, et al., 1992

Additional references: Jacox, 1994, page 402; Jacox, 1998, page 360

Notes

H(1/2)(2ν)
TTentative assignment or approximate value
oEnergy separation between the v = 0 levels of the excited and electronic ground states.

References

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

O'Brien and Bernath, 1986
O'Brien, L.C.; Bernath, P.F., Laser spectroscopy of calcium and strontium monocyclopentadienide, J. Am. Chem. Soc., 1986, 108, 16, 5017, https://doi.org/10.1021/ja00276a058 . [all data]

Robles, Ellis, et al., 1992
Robles, E.S.J.; Ellis, A.M.; Miller, T.A., Electronic spectroscopy of jet-cooled half-sandwich organometallic complexes CaC5H5, CaC5H4CH3, and CaC4H4N, J. Am. Chem. Soc., 1992, 114, 18, 7171, https://doi.org/10.1021/ja00044a033 . [all data]

Ellis, Robles, et al., 1991
Ellis, A.M.; Robles, E.S.J.; Miller, T.A., Spectroscopy of jet-cooled metal--monocyclopentadienyl complexes: Laser excitation spectra of calcium and cadmium cyclopentadienides, J. Chem. Phys., 1991, 94, 3, 1752, https://doi.org/10.1063/1.459948 . [all data]

Cerny, Williamson, et al., 1995
Cerny, T.M.; Williamson, J.M.; Miller, T.A., Rotationally resolved electronic spectra of the ''half-sandwich'' organometallic radical, CaC5H5, J. Chem. Phys., 1995, 102, 6, 2372, https://doi.org/10.1063/1.468669 . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [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]

Notes

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