A simple randomhyphen;walk method for obtainingabinitiosolutions of the Schrouml;dinger equation is examined in its application to the case of the molecular ion H+3in the equilateral triangle configuration with side lengthR=1.66 bohr. The method, which is based on the similarity of the Schrouml;dinger equation and the diffusion equation, involves the random movement of imaginary particles (psips) in electron configuration space subject to a variable chance of multiplication or disappearance. The computation requirements for high accuracy in determining energies of H+3are greater than those of existing LCAOndash;MOndash;SCFndash;CI methods. For more complex molecular systems the method may be competitive.
展开▼
