کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5396465 | 1505751 | 2011 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Density functional theory study of the electron spectra of formamide vapor
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Density functional theory study of the electron spectra of formamide vapor Density functional theory study of the electron spectra of formamide vapor](/preview/png/5396465.png)
چکیده انگلیسی
The ionization and excitation spectra of the valence and core electrons of formamide in the gas phase are studied with density functional theory. The calculated ionization energies of both valence and core electrons agree very well with experiment, with an average absolute deviation of only 0.1Â eV from experiment for all twelve MOs, and confirm the nonplanarity of formamide. The theoretical valence-electron absorption spectrum also agrees well with experiment. However, the inner-shell excitation spectra are not as well reproduced by the present calculations and require further study.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Electron Spectroscopy and Related Phenomena - Volume 184, Issues 3â6, April 2011, Pages 164-169
Journal: Journal of Electron Spectroscopy and Related Phenomena - Volume 184, Issues 3â6, April 2011, Pages 164-169
نویسندگان
Delano P. Chong,