An accurate three‐dimensional potential energy surface for H3

摘要: An accurate three‐dimensional potential energy surface for H3 has been obtained by the configuration interaction (CI) method. The calculated energies, 156 nuclear configurations, with of saddle point taken to be zero, are believed lie within 0.1 kcal/mole exact clamped‐nuclei limit. CI calculations used an extended one‐particle basis set 4 s‐type, 3 p‐type, and 1 d‐type contracted Gaussian functions, a nearly complete n‐particle set. In order solve large secular problem, direct method was adapted problem three valence electrons. properties were evaluate ab initio semiempirical methods calculations, emphasis on their applications other exchange reactions.