Ab initio potential energy surface for linear H3

摘要: The configuration interaction (CI) method has been applied to determine an accurate potential energy surface for linear H3. calculated is believed lie no more than 0.8 kcal/mole and less 0.2 above the exact surface, a significant improvement over all previous calculations. calculation yields symmetric saddle point at internuclear separation of 1.757 a.u. 9.8 isolated hydrogen atom molecule, 10.28 systems. An estimated lower bound barrier height 9.5 kcal/mole. Comparison H3 with best semiempirical ab initio shows good qualitative agreement. However, there are quantitative differences, whose effect can only be determined by dynamical employed in was designed approach complete ...