Studies on the structural properties of iodine-containing complexes: DFT calculations for IO-H2O and HOI-H2O systems

doi:10.1016/j.theochem.2005.01.015

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	Studies on the structural properties of iodine-containing complexes: DFT calculations for IO-H2O and HOI-H2O systems
	Sun, Q ; Li, Z ; Zeng, XQ ; Ge, MF ; Wang, DX
刊名	JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
	2005-06-10
卷号	724 期号:1-3 页码:155-161
关键词	Dft Method Hydrogen Bond Weak Interactions Io-h2o And Hoi-h2o Complexes
ISSN号	0166-1280
DOI	10.1016/j.theochem.2005.01.015
英文摘要	The calculations of geometric structures, relative energies, vibrational frequencies, infrared intensities and binding energies of six IO-H2O and three HOI-H2O complexes have been performed using the B3LYP, B3P86, B3PW91 methods at the 6-311 + +G(3df,3pd) basis set level. The corrections for zero-point energy (ZPE) and basis set superposition error (BSSE) of these complexes have also been considered in order to obtain accurate binding energies of these complexes. The analysis of the Natural Bond Orbital (NBO) second-order interaction energies has also been used to illuminate the binding energies and the stability of these IO-H2O and HOI-H2O complexes. (c) 2005 Elsevier B.V. All rights reserved.
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000230328200021
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/57039]
专题	中国科学院化学研究所
通讯作者	Ge, MF
作者单位	1.Chinese Acad Sci, Inst Chem, State Key Lab Chem Unstable & Stable Species, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
推荐引用方式 GB/T 7714	Sun, Q,Li, Z,Zeng, XQ,et al. Studies on the structural properties of iodine-containing complexes: DFT calculations for IO-H2O and HOI-H2O systems[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2005,724(1-3):155-161.
APA	Sun, Q,Li, Z,Zeng, XQ,Ge, MF,&Wang, DX.(2005).Studies on the structural properties of iodine-containing complexes: DFT calculations for IO-H2O and HOI-H2O systems.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,724(1-3),155-161.
MLA	Sun, Q,et al."Studies on the structural properties of iodine-containing complexes: DFT calculations for IO-H2O and HOI-H2O systems".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 724.1-3(2005):155-161.