An algorithm to delineate and integrate topological basins in a three-dimensional quantum mechanical density function.

摘要: The growing activity in the area of Quantum Chemical Topology warrants a new algorithm to delineate topological basins 3D scalar fields other than electron density. A method based on "octal tree search algorithm" computer graphics is proposed reach this goal. We illustrate L(r) function, which negative Laplacian Because its complicated topology, even simple test molecule such as water, it benefits from octal robust, compact, and general technique find boundaries basins. For first time, we are able compute population volume core valence (bonding nonbonding, i.e., lone pair) given by L(r)'s topology.