کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9590798 | 1507011 | 2005 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Studies on the structural properties of iodine-containing complexes: DFT calculations for IO-H2O and HOI-H2O systems
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 724, Issues 1â3, 10 June 2005, Pages 155-161
Journal: Journal of Molecular Structure: THEOCHEM - Volume 724, Issues 1â3, 10 June 2005, Pages 155-161
نویسندگان
Qiao Sun, Zhen Li, Xiaoqing Zeng, Maofa Ge, Dianxun Wang,