Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 90, Issue 3, Pages 1099-1107Publisher
JOHN WILEY & SONS INC
DOI: 10.1002/qua.10256
Keywords
pseudopotentials; relativistic effects; xenon chemistry; model core potentials; xenon-carbon chemistry
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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.
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