SUB-MICROHARTREE ACCURACY POTENTIAL-ENERGY SURFACE FOR H-3(- I - CALCULATION OF THE POTENTIAL POINTS() INCLUDING ADIABATIC AND RELATIVISTICEFFECTS )

Sixty-nine points of the Born-Oppenheimer (BO) potential energy surfac e (PES) for the ground state of H: have been computed using explicitly correlated Gaussian wave functions with optimized nonlinear parameter s. The calculated points have an absolute error of about 0.02 cm(-1) ( 0.1 microhartree), i.e., they are by at least one order of:magnitude m ore accurate than ever reported. Similarly accurate adiabatic and rela tivistic corrections have also been evaluated by means of the Born-Han dy formula and by direct perturbation theory (DPT), respectively. (C) 1998 American Institute of Physics.