TY - JOUR
T1 - Theoretical fine spectroscopy with symmetry-adapted-cluster configuration-interaction method
T2 - Outer- and inner-valence ionization spectra of furan, pyrrole, and thiophene
AU - Ehara, Masahiro
AU - Ohtsuka, Yuhki
AU - Nakatsuji, Hiroshi
AU - Takahashi, Masahiko
AU - Udagawa, Yasuo
N1 - Funding Information:
This study has been supported by the Grant for Creative Scientific Research from the Ministry of Education, Science, Sports, and Culture of Japan.
PY - 2005/6/15
Y1 - 2005/6/15
N2 - Theoretical fine spectroscopy has been performed for the valence ionization spectra of furan, pyrrole, and thiophene with the symmetry-adapted-cluster configuration-interaction general- R method. The present method described that the π 1 state interacts with the π 3 -2 π*, π 2 -2 π*, and π 2 -1 π 3 -1 π* shake-up states providing the split peaks and the outer-valence satellites, both of which are in agreement with the experiments. The intensity distributions were analyzed in detail for the inner-valence region. In particular, for furan, theoretical intensities were successfully compared with the intensity measured by the electron momentum spectroscopy. The interactions of the 3 b2 and 5 a1 states with the shake-up states were remarkable for furan and pyrrole, while the 4 b2 state of thiophene had relatively large intensity.
AB - Theoretical fine spectroscopy has been performed for the valence ionization spectra of furan, pyrrole, and thiophene with the symmetry-adapted-cluster configuration-interaction general- R method. The present method described that the π 1 state interacts with the π 3 -2 π*, π 2 -2 π*, and π 2 -1 π 3 -1 π* shake-up states providing the split peaks and the outer-valence satellites, both of which are in agreement with the experiments. The intensity distributions were analyzed in detail for the inner-valence region. In particular, for furan, theoretical intensities were successfully compared with the intensity measured by the electron momentum spectroscopy. The interactions of the 3 b2 and 5 a1 states with the shake-up states were remarkable for furan and pyrrole, while the 4 b2 state of thiophene had relatively large intensity.
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U2 - 10.1063/1.1929730
DO - 10.1063/1.1929730
M3 - Article
C2 - 16008453
AN - SCOPUS:34548061181
VL - 122
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 23
M1 - 234319
ER -