期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 71, 期 1, 页码 286-287出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2008.02.033
关键词
phathalocyanine; DFT method; electronic structure; molecular structure; molecular orbital
类别
A recent papar by Lui et al. [Z. Liu, X. Zhang, Y. Zhang.J.Jiang, Spectrochim. Acta A 67 (2007) 1232] reported on the theoretical investigations of the fully optimized geometries and electronic structures of iron (II) phthalocyanine (FePc) with the singlet spin state carried out with the restricted density functional theory (DFT) method, where the B3LYP functional was adopted for the exchange-correlation term; however, the triplet spin state was experimentally reported, and we also obtained the triplet spin state by the unrestricted DFr calculations. (C) 2008 Elsevier B.V. All rights reserved.
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