Title : ( Normal coordinate analysis of pyridine and its C2v 2H-isotopomers. A new approach )
Authors: be be amineh omidvar , Sayyed Faramarz Tayyari , Mohamad Vakili , َAbdoreza Nekoei ,
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Abstract
The vibrational spectra of pyridine and its C2v deuterated isotopomers were reconsidered by means of density functional theory (DFT) methods. The B3LYP level, with 6e311þþG** and cc-pVTZ basis sets, is used for geometrical optimization and calculations of harmonic vibrational wavenumbers. Furthermore, the anharmonic vibrational wavenumbers were also calculated at the B3LYP/6-311þþG** level. The calculated internal coordinates were used to perform complete normal coordinate analysis (NCA) and potential energy distribution (PED) calculations for pyridine and its 2H-isotpomers
Keywords
, Pyridine; 2H, isotpomers; Normal coordinate analysis; Potential energy distribution; Density functional theory
@article{paperid:1064410,
author = {Omidvar, Be Be Amineh and Tayyari, Sayyed Faramarz and Vakili, Mohamad and َAbdoreza Nekoei},
title = {Normal coordinate analysis of pyridine and its C2v 2H-isotopomers. A new approach},
journal = {Journal of Molecular Structure},
year = {2018},
volume = {1151},
number = {1},
month = {January},
issn = {0022-2860},
pages = {236--244},
numpages = {8},
keywords = {Pyridine; 2H-isotpomers; Normal coordinate analysis; Potential energy distribution; Density functional theory},
}
%0 Journal Article
%T Normal coordinate analysis of pyridine and its C2v 2H-isotopomers. A new approach
%A Omidvar, Be Be Amineh
%A Tayyari, Sayyed Faramarz
%A Vakili, Mohamad
%A َAbdoreza Nekoei
%J Journal of Molecular Structure
%@ 0022-2860
%D 2018
