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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 5
BKCSDE 35(5)
May 20, 2014 

 
Title
CASPT2 Study on the Low-lying Electronic States of 1,3,5-C6H3Cl3 + Ion
Author
Shu-Yuan Yu*, Cheng-Gen Zhang,, Shu-Jun Wang
Keywords
CASPT2, Electronic states, Excitation energies, Jahn-Teller effect, Geometries
Abstract
The multiconfiguration second-order perturbation theory (CASPT2) and complete active space self-consistent field (CASSCF) methods were employed to calculate the geometries and energy levels for the low-lying electronic states of 1,3,5-C6H3Cl3 + ion. The CASPT2 values for the 1,3,5-C6H3Cl3 + ion were in reasonable agreement with the available experimental values. The current calculations augmented previous theoretical investigations on the ground state and assigned the low-lying excited electronic states of the 1,3,5-C6H3Cl3 + ion. The Jahn-Teller distortion in the excited electronic state for the 1,3,5-C6H3Cl3 + ion were reported for the first time.
Page
1511 - 1515
Full Text
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