期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 24, 期 10, 页码 1276-1282出版社
WILEY-BLACKWELL
DOI: 10.1002/jcc.10250
关键词
Quantum Chemical Topology; basin integration; Laplacian of the electron density; algorithm
The growing activity in the area of Quantum Chemical Topology warrants a new algorithm to delineate topological basins in 3D scalar fields other than the electron density. A method based on the octal tree search algorithm of computer graphics is proposed to reach this goal. We illustrate the algorithm on the L(r) function, which is the negative of the Laplacian of the electron density. Because of its complicated topology, even in a simple test molecule such as water, it benefits from the octal tree algorithm as a robust, compact, and general technique to find the boundaries of topological basins. For the first time, we are able to compute the population and volume of the core and valence (bonding and nonbonding, i.e., lone pair) basins given by L(r)'s topology. (C) 2003 Wiley Periodicals, Inc.
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