TY  - JOUR
T1  - Simulation of the Adiabatic Potentials α- and β-Substituted Gamma Yrone
AU - Elkin, M.D. AU - Shagautdinova, I.T. AU - Likhter, A.M. AU - Egorenkova, T.A. 
JO  - Journal of Engineering and Applied Sciences
VL  - 10
IS  - 3
SP  - 66
EP  - 70
PY  - 2015
DA  - 2001/08/19
SN  - 1816-949x
DO  - jeasci.2015.66.70
UR  - https://makhillpublications.co/view-article.php?doi=jeasci.2015.66.70
KW  - Gamma pyrone
KW  -vibrational spectra
KW  -spectral identification
KW  -adiabatic potential
KW  -investigated
AB  - Within the framework of the Density Functional theory DFT/b3LYP implemented model quantum calculations of the geometric structure and vibrational spectra of α- and β-substituted gamma pyrone. The signs of the spectral identification of compounds are identified. The possibility of the use of information technology (Gaussian) in predictive calculations of the structure and spectra of the investigated class of compounds are formulated and stated.
ER  -