کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1250646 970848 2011 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Anharmonic vibrational spectroscopy and investigation of intramolecular mode couplings in adenine
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Anharmonic vibrational spectroscopy and investigation of intramolecular mode couplings in adenine
چکیده انگلیسی

Vibrational frequencies for the nucleobase adenine are calculated by the vibrational self-consistent field (VSCF) and correlation corrected vibrational self-consistent field (CC-VSCF) methods using Hartree–Fock (HF), density functional theory (DFT) and second order Møller–Plesset (MP2) theories. A large number of potential energy surface (PES) points were computed in the anharmonic calculations corresponding to each method. The quartic force field (QFF) approximation was used to generate the full grid of points for the VSCF solver. We have implemented our new procedure for computing the mode–mode coupling integrals in the 2-mode coupling representations of the quartic force field (2MR-QFF) for prediction of coupling magnitudes. Calculations were performed using the 6-31G(d,p) basis set. Comparison of the calculated ab initio anharmonic spectra with Ar matrix experimental data of adenine reported in the literature reveals that, the CC-VSCF (DFT) wavenumbers show the best agreement. The experimental geometric parameters of adenine are compared with the theoretically optimized molecular structural parameters. These are found to be in good agreement. Vibrational assignments are based on the calculated potential energy distribution (PED) values.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Vibrational Spectroscopy - Volume 56, Issue 1, 12 May 2011, Pages 51–59
نویسندگان
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