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Comprehensive ab initio calculation and simulation on the low‐lying electronic states of TlX (X = F, Cl, Br, I, and At)
Author(s) -
Zou Wenli,
Liu Wenjian
Publication year - 2009
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21080
Subject(s) - complete active space , configuration interaction , ab initio , perturbation theory (quantum mechanics) , spin–orbit interaction , chemistry , perturbation (astronomy) , electronic structure , atomic physics , potential energy , spectral line , coupling constant , computational chemistry , physics , quantum mechanics , density functional theory , excited state , basis set
The low‐lying electronic states of TlX (X = F, Cl, Br, I, and At) are investigated using the configuration interaction based complete active space third‐order perturbation theory [CASPT3(CI)] with spin‐orbit coupling accounted for. The potential energy curves and the corresponding spectroscopic constants are reported. The results are grossly in good agreement with the available experimental data. The absorption spectra are simulated as well to reassign the experimental bands. The present results are also useful for guiding future experimental measurements. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009