TY - JOUR
T1 - Ab initio study of excited electronic states and vibronic spectra of phenyl radical
AU - Kim, Gap Sue
AU - Mebel, Alexander M.
AU - Lin, Sheng H.
PY - 2002/8/6
Y1 - 2002/8/6
N2 - Geometries, vibrational frequencies, excitation energies, and vibronic spectra of seven excited states of C 6H 5 have been studied by multireference ab initio calculations. For the 1 2B 1, 1 2B 2, 2 2B 2, and 2 2B 1 states the most intense vibronic peaks are calculated at 17952, 37744, 43380, and 43251 cm -1, respectively, and for 1 2A 2, 2 2A 1, and 3 2A 1 upper estimates for adiabatic excitation energies are 22176, 30988, and 42543 cm -1. We have assigned the 530-440 nm band in the absorption spectra to 1 2B 1 with possible contribution from 1 2A 2, the 265-230 nm band to 1 2B 2 and 3 2A 1, and intense peaks starting from ∼212 nm to 2 2B 1 and 2 2B 2.
AB - Geometries, vibrational frequencies, excitation energies, and vibronic spectra of seven excited states of C 6H 5 have been studied by multireference ab initio calculations. For the 1 2B 1, 1 2B 2, 2 2B 2, and 2 2B 1 states the most intense vibronic peaks are calculated at 17952, 37744, 43380, and 43251 cm -1, respectively, and for 1 2A 2, 2 2A 1, and 3 2A 1 upper estimates for adiabatic excitation energies are 22176, 30988, and 42543 cm -1. We have assigned the 530-440 nm band in the absorption spectra to 1 2B 1 with possible contribution from 1 2A 2, the 265-230 nm band to 1 2B 2 and 3 2A 1, and intense peaks starting from ∼212 nm to 2 2B 1 and 2 2B 2.
UR - http://www.scopus.com/inward/record.url?scp=0037031345&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(02)00978-8
DO - 10.1016/S0009-2614(02)00978-8
M3 - Article
AN - SCOPUS:0037031345
SN - 0009-2614
VL - 361
SP - 421
EP - 431
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -