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Title of Article

SCALING FACTOR FOR CALCULATING THERMODYNAMIC PARAMETRS OF GERMANIUM HYDRIDES BY B3LYP/ 6-31G* METHOD


Issue
3
Date
2011

Article type
scientific article
UDC
541.17+546.281
Pages
126-129
Keywords
scaling factor, germanium hydrides, B3LYP/ 6-31G, thermodynamic parameters


Authors
Galkin Maksim Sergeevich
Nizhegorodskiy tekhnicheskiy universitet im. R.E. Alekseeva

Vorotyntsev Vladimir Mikhaylovich
Nizhegorodskiy tekhnicheskiy universitet im. R.E. Alekseeva

Zelentsov Sergey Vasilevich
Nizhegorodskiy gosuniversitet im. N.I. Lobachevskogo


Abstract
A corrected value has been found for the scaling factor used to calculate thermodynamic parameters of germanium- containing compounds by the B3LYP/6-31G(d) method. The choice of the scaling factor for Ge was made by minimizing the absolute value of the difference between calculated and experimental values of the standard formation enthalpies of some germanium hydrides. The molecular geometry was optimized using the B3LYP/6- 31++G(d,p) method. Thermodynamic parameters were calculated by the B3LYP/6-31G(d) method. The best scaling factor value has been found to be 1.015.

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