| 摘要 |
The computer-based process for a spatial structure analysis of molecules and/or to develop new molecular architectures, segments the molecules into suitable fragments by chemical criteria, to give them a hierarchal classification. The electronic density function is established for each atom of the molecules, and the associated atom chemicals. The computer-based process for a spatial structure analysis of molecules and/or to develop new molecular architectures, segments the molecules into suitable fragments by chemical criteria, to give them a hierarchal classification. The electronic density function is established for each atom of the molecules, and the associated atom chemicals. The integrals are determined for each equation for each fragment in the higher hierarchal levels, using all the chemicals of the penultimate step. The density matrix and the matrix elements are computed, with an iterative equation solution. All the integrals and matrix elements in equations are determined for solution of an equation, and further equations are used to develop the delocalized chemicals. Equations are used to construct configurations and their linear combinations and determine the chemical-ion density and their fragment chemicals. Steps are repeated until the highest hierarchal level is achieved. |
