Be. Applegate et al., The Jahn-Teller and related effects in the cyclopentadienyl radical. I. The ab initio calculation of spectroscopically observable parameters, J CHEM PHYS, 114(11), 2001, pp. 4855-4868
Ab initio calculations are performed for the (X) over tilde E-2(1)" and (A)
over tilde (2)A(2)" states of the cyclopentadienyl radical. An important g
oal of these calculations is to guide the analysis of the experimentally ob
served (A) over tilde (2)A(2)"- (X) over tilde E-2(1)" electronic spectrum.
Vibrational frequencies for both the (X) over tilde and (A) over tilde sta
te are reported. Large changes in frequency between the states for out-of-p
lane vibrations are found, leading to the expectation that overtones of the
se modes will appear strongly in the spectrum. Additionally, spectroscopica
lly obtainable parameters describing the Jahn-Teller effect are calculated
for the (X) over tilde state. Using all this information the (X) over tilde
-(A) over tilde electronic spectrum is predicted for both C5H5 and C5D5. (C
) 2001 American Institute of Physics.