TIME-SLICING OF MOTHER-NATURE - A METHOD TO GLOBALLY COMPUTE ELECTRONEGATIVITY EQUALIZATION AND ORBITAL CHARGES IN BONDS

A new mathematically based model, the ''time-slicing of Mother Nature' ' (TSMN), is presented for computing electronegativity equalization wi thin molecular groups. Compared with other methods such as the localiz ed electronegativity group orbital (LEGO) theory, the mathematically d efined TSMN is theoretically more accurate and computationally easier; it guarantees convergence, the speed of computation is optimal in a m athematical sense, it is applicable to branched molecular groups indep endent of their geometry, and it is numerically stable. The TSMN theor y is used to calculate numerous simple and branched hydrocarbons, and lone pair containing molecules; the results are compared with previous calculations and experiment. The TSMN theory is remarkably reliable.