Extracting chemical information from plane wave calculations by a 3D 'fuzzy atoms' analysis

被引：6

作者：

Bako, I. ^{[1
]}

Stirling, A. ^{[1
]}

Seitsonen, A. P. ^{[2
]}

Mayer, I. ^{[1
]}

机构：

[1] Hungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1525 Budapest, Hungary

[2] Univ Zurich, Phys Chem Inst, CH-8057 Zurich, Switzerland

来源：

CHEMICAL PHYSICS LETTERS | 2013年 / 563卷

关键词：

BOND ORDERS; VALENCE; INDEXES; CHARGE;

D O I：

10.1016/j.cplett.2013.01.059

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Bond order and valence indices have been calculated by the method of the three-dimensional 'fuzzy atoms' analysis, using the numerical molecular orbitals obtained from plane wave DFT calculations, i.e., without introducing any external atom-centered functions. Weight functions of both Hirshfeld and Becke types have been applied. The results are rather close to the similar 'fuzzy atoms' ones obtained by using atom-centered basis sets and agree well with the chemical expectations, stressing the power of the genuine chemical concepts. (C) 2013 Elsevier B. V. All rights reserved.

引用

页码：97 / 101

页数：5

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