Software News and Updates An Algorithm to Delineate and Integrate Topological Basins in a Three-Dimensional Quantum Mechanical Density Function

摘要

The growing sctivity in the area of Quantum Chemical Topology warrants a new algorithm to delineate topological basins in 3D scalar fields other than the electron density Amethod 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 benefists from the octal tree algorithm as a robust compact and general technique to find the bondraries 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.