期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 28, 期 10, 页码 1695-1703出版社
WILEY
DOI: 10.1002/jcc.20660
关键词
aluminophosphate; electrostatic potential; DFT; Mulliken analysis
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 (bonds, angles,...) coordinates for the charge dependences of the T atoms and four coordinates for the 0 are sufficient to reach a precision of 1.8% for the fitted q(Al), 1.0% for q(P), and 2.5% for q(O) relatively to the values calculated at any basis set level. The proposed strategy consists in an iterative scheme starting from charge dependences based on the neighbor's positions only. Electrostatic potential values are computed to illustrate the differences between the calculated and fitted charges in the considered AIPO models. (C) 2007 Wiley Periodicals, Inc.
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