کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9770036 | 1501939 | 2005 | 16 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Probing ab initio MP2 approach towards the prediction of vibrational infrared spectra of DNA base pairs
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Probing ab initio MP2 approach towards the prediction of vibrational infrared spectra of DNA base pairs Probing ab initio MP2 approach towards the prediction of vibrational infrared spectra of DNA base pairs](/preview/png/9770036.png)
چکیده انگلیسی
The results of the first calculations at the electron-correlated Møller-Plesset second-order perturbation theory (MP2) method on the vibrational infrared spectra are reported. The obtained spectra have been discussed and compared to those calculated at the density functional theory and Hartree-Fock levels with various basis sets. Good agreement of the spectra calculated at electron-correlated levels has been found. The obtained results indicate that the use of very expensive computationally MP2 method does not provide more reliable data than the much less costly density functional theory approach.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volumes 744â747, 3 June 2005, Pages 19-34
Journal: Journal of Molecular Structure - Volumes 744â747, 3 June 2005, Pages 19-34
نویسندگان
Yevgeniy Podolyan, Maciej J. Nowak, Leszek Lapinski, Jerzy Leszczynski,