Nathaniel O. J. Malcolm

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A new algorithm for location of the critical points in general scalar fields is described. The new method has been developed as part of an on-going process to exploit the topologic analysis of general 3D scalar fields. Part of this process involves the use of topologic information to seed the critical point search algorithm. The continuing move away from(More)
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(More)
Within the framework of quantum chemical topology (QCT) the function L(r), which equals the negative of the Laplacian of the electron density, has been proposed before as a physical basis for the valence shell electron pair repulsion (VSEPR) model. The availability of a new algorithm to integrate property densities over the basins of L(r) enabled a(More)
The variational biorthogonal valence bond method is applied to the r-electrons of six 1,3-dipoles (CH,N,, HCNO, CH,NHO, N,O, 0,, NO,). The results are compared with those from other valence bond techniques, including a detailed comparison with the spin-coupled valence bond approach. For CH, N,, HCNO, CH,NHO, and N,O, zwitterionic structures are predicted(More)
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