Journal
CHEMICAL PHYSICS LETTERS
Volume 411, Issue 1-3, Pages 91-97Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2005.06.014
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The possible existence of three new metastable compounds, FKrCF3, FKrSiF3, and FKrGeF3 is investigated by employing ab initio methods [MP2 and CCSD(T)] and density functional theory [B3LYP and B3PW91], in conjunction with the correlation consistent basis sets cc-pVnZ and aug-cc-pVnZ [where n = D(2), T(3), Q(4), and 5]. Optimized geometries, relative energies, vibrational frequencies, and charge distributions have been determined. This study suggests the existence of the first neutral krypton-silicon and krypton-germanium compounds. (c) 2005 Elsevier B.V. All rights reserved.
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