Accession Number : AD0430893


Title :   A CONFIGURATION INTERACTION STUDY OF THE GROUND STATE OF THE H3(+) MOLECULE,


Corporate Author : INDIANA UNIV BLOOMINGTON THEORETICAL CHEMISTRY LAB


Personal Author(s) : Christoffersen,Ralph Earl


Report Date : 01 Dec 1963


Pagination or Media Count : 107


Abstract : A configuration interaction calculation on the ground state of H3(+) was done using Slatertype orbitals of the form 1s, 2s, 2px, 2py, 2pz to form the basis set. The calculation was ef fected by approximating the exact wave function for the system by a linear combination of configurations, each of which is a properly antisymmetrized function constructed from the basis orbitals, and by applying the variation theorem to the approximate wave function. The most stable nuclear geometry for H3(+) is an equilateral triangle, since a plot of total energy versus central bond angle shows a deep minimum at a bond angle of 60 degrees. The best energy that was obtained for the equilateral triangle was -1.33264 Hartrees at R = 1.6575 Bohrs, using 12 basis orbitals and 12 symmetry adapted configurations. The experimental energy for H3(+) is not known, but is estimated to be -1.34 Hartrees from these calculations. The first excited singlet state was examined at many values of R for an equilateral triangle with three basis orbitals, and was found to give a typical repulsive energy curve. (Author)


Descriptors :   *QUANTUM THEORY , *ATOMIC ORBITALS , HYDROGEN , HYDROGEN , NUCLEAR PROPERTIES , FUNCTIONS(MATHEMATICS) , OPERATORS(MATHEMATICS) , INTEGRALS , ENERGY , MATHEMATICAL MODELS , ATOMIC ENERGY LEVELS , INTEGRAL EQUATIONS , ELECTRONS , EXCITATION , CONFIGURATIONS , MATHEMATICAL ANALYSIS


Distribution Statement : APPROVED FOR PUBLIC RELEASE