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Theoretical study of the vertical excited states of benzene, pyrimidine, and pyrazine by the symmetry adapted cluster—Configuration interaction method by Yongjian Li; Jian Wan; Xin Xu is a Chemistry article available to read on EtoBox.

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## Abstract The ground state and the excited states of benzene, pyrimidine, and pyrazine have been examined by using the symmetry adapted cluster‐configuration interaction (SAC‐CI) method. Detailed characterizations and the structures of the absorption peaks in the vacuum ultraviolet (VUV), low energy electron impact (LEEI), and electron energy loss (EEL) spectra were theoretically clarified by calculating the excitation energy and the oscillator strength for each excited state. We show that SAC‐CI has the power to well reproduce the electronic excitation spectra (VUV, LEEI, and EEL) simultaneously to an accuracy for both the singlet and the triplet excited states originated from the low‐lying π → π\*, __n__ → π\*, π → σ\* and __n__ → σ\* excited states of the titled compounds. The present results are compared with those of the previous theoretical studies by methods, such as EOM‐CCSD(T), STEOM‐CCSD, CASPT2 and TD‐B3LYP, etc. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007

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Author

Yongjian Li; Jian Wan; Xin Xu

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)

Published

2007

Language

EN

Field

Chemistry (Physical Sciences)