Patent ID: 9563746
Date: 2017-02-07
CPC Classifications: G16C

Claim:
1. A system comprising at least one processor, at least one non-transitory computer readable medium, containing instructions that when executed by the at least one processor cause the at least one processor to perform operations for computing and rendering a nature of a chemical bond comprising physical, Maxwellian solutions of charge, mass, and current density functions of molecules, compounds, and materials and solving the dipole moment of at least one bond, the operations comprising: inputting data into the system regarding the atomic composition, positions, and excitation state of the molecule, compound, or material; calculating a solution to Maxwellian equations, wherein the solution is a two dimensional spheroidal surface, wherein charge, mass, and current density functions are determined by evaluating the two dimensional spheroidal surface of molecules, compounds, and materials, and solving the dipole moment of at least one bond, and outputting the nature of the chemical bond comprising physical, Maxwellian solutions of charge, mass, and current density functions and the corresponding energy components of molecules, compounds, and materials to an output device in communication with the at least one processor; wherein at least one processor calculates bond moment μ of a functional group by considering the charge donation between atoms of the functional group wherein the potential of an MO is that of a point charge at infinity such that an asymmetry in the distribution of charge between nonequivalent HOs or AOs of the MO occurs to maintain an energy match of the MO with the bridged orbitals and the charge redistribution between the spherical orbitals achieves a corresponding current-density that maintains constant current at the equivalent-energy condition according to an energy-matching factor, wherein the dipole moment of a given molecule is given by the vector sum of the bond moments in the molecule wherein the dipole moment is given by taking into account the magnitude and direction of the bond moment of each functional group wherein the function-group bond moment stays constant from molecule to molecule and is in the vector direction of the internuclear axis, and wherein at least one processor creates a molecular model based on the solutions derived from the Maxwellian equations and the dipole moment, and displays a three dimensional representation of the molecular model on the output device.