Vibrational and Homo-Lumo Analysis of L - Aspararginium Tartrate by Density Functional Theory
نویسندگان
چکیده
منابع مشابه
Molecular structure, vibrational spectroscopic and HOMO, LUMO studies of 4-nitroaniline by density functional method
Quantum mechanical calculations of energies, geometries and vibrational wavenumbers of 4-nitroaniline (4NA) were carried out by using Density functional theory (DFT /B3LYP/6-311++G(d,p)/ CC-pvdz / Aug-cc-Pvdz) method. The optimized geometrical parameters obtained by B3LYP method show good agreement with experimental X-ray data. The best level of theory in order to reproduce the experimental wav...
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ژورنال
عنوان ژورنال: IOP Conference Series: Materials Science and Engineering
سال: 2018
ISSN: 1757-899X
DOI: 10.1088/1757-899x/360/1/012047