کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5396980 | 1505773 | 2007 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Experimental and theoretical study of Ne·CO cluster
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Experimental and theoretical study of Ne·CO cluster Experimental and theoretical study of Ne·CO cluster](/preview/png/5396980.png)
چکیده انگلیسی
The photoionization of Ne·CO complex in the energy region of 13.8-14.2 eV was investigated with photoionization mass spectrometry using a synchrotron radiation source in Hefei. The ionization energy (IE) of Ne·CO is determined to be 13.965 eV from its photoionization efficiency curve whose characterization is affected by the photoabsorption of CO molecule. The equilibrium geometry and harmonic vibrational frequencies of Ne·CO and Ne·CO+ are calculated using cc-pVTZ basis sets at the QCISD level of theory. The results indicate that they are of a skewed T-shaped structure and show the configuration changes accompanying the ionization of Ne·CO complex. The parameters of thermo-chemistry of Ne·CO and Ne·CO+ are calculated using Gaussian-2 method, which provide information concerning the reduction of the ionization potentials of CO in the Ne·CO complex, relative to that of the bare molecule.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Electron Spectroscopy and Related Phenomena - Volume 160, Issues 1â3, August 2007, Pages 49-53
Journal: Journal of Electron Spectroscopy and Related Phenomena - Volume 160, Issues 1â3, August 2007, Pages 49-53
نویسندگان
Ruihong Kong, Xiaobin Shan, Sisheng Wang, Yunwu Zhang, Liusi Sheng, Liqing Hao, Zhenya Wang,