1970/09/01 by B. Ford, Brian Ford, G. G. Hall +2
Chemistry · Computer Science · #Chemical Thermodynamics and Molecular Structure #Free Radicals and Antioxidants #Computational Drug Discovery Methods
paper · doi:10.1002/qua.560040508
Abstract A mathematical model of a molecule is proposed. The electronic structure is described using a molecular orbital wave function constructed from a small number of spherical Gaussians with optimized parameters. The models exhibit the desirable properties of numerical stability, objectivity and transferability. Results are given for CH 4 , C 2 H 6 , cyclo‐propane, H 2 O, CH 2 O and C 2 H 4 . They can be given a chemical interpretation in terms of chemical bonds, lone pairs and atomic cusps.