A CONFIGURATION INTERACTION STUDY OF THE GROUND STATE OF THE H3(+) MOLECULE,
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)
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 01, 1963
- Accession Number
- AD0430893
Entities
People
- Ralph Earl Christoffersen
Organizations
- Indiana University Bloomington