Accurate One- and Two-Electron Diatomic Molecular Calculations

摘要: Publisher Summary This chapter discusses the accurate one- and two-electron diatomic molecular calculations. Very often, approximate theories are tested on diatomics before being applied to larger molecules. Accurate results, as reviewed in chapter, become yardstick for quality of approximations. Some work discussed is concerned with interpretation highly complex particularly most It essential, process communication that results presented an easily understood form. contrary, perhaps, Woolley's view but necessary if scientific links be maintained. The Schrodinger equation, within Born-Oppenheimer approximation, can solved accurately Therefore, since its inception these species have played important role development quantum chemistry. electronic equation hydrogen ion separable elliptic coordinates Burrau successfully separated equations.