Improved model core potentials: Application to the thermochemistry of organoxenon complexes

摘要

We recently developed new pseudopotentials for the main group elements, incorporating the L-shell structure in the basis sets and reoptimizing the parameters. These improved model core potentials were used to study the energetics of reactions leading to compounds with Xe-II-C bonds. We found that many compounds are thermodynamically stable with respect to the reactants, and consequently they could possibly be formed under the right kinetic conditions. (C) 2002 Wiley Periodicals, Inc. [References: 47]