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Numerical method for multicomponent diffusion with a posteriori evaluation of calculation accuracy on the basis of mass balance

✍ Scribed by M.S. Makarov

Book ID
108142457
Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
349 KB
Volume
52
Category
Article
ISSN
0017-9310

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## Abstract It is demonstrated that unique and simple analytical functions are justified for the atomic charge dependences __q__ of the T (T = Al, P) and O atoms of aluminophosphates (AlPOs) using DFT calculations with several basis sets, starting from STO‐3G to 3‐21G and 6‐21G\*\*. Three internal