Abstract
AbstractGeometrical parameters, vibrational frequencies, zero‐point energy, dipole moment, NBO atomic charges of FCN−, ClCN− and their isomers, and the isomerization energy of FCN− and ClCN− are studied in detail using the ab initio MP2, CCSD, CCSD(T), and density functional B3LYP methods. The results are compared with the existing data reported using various theoretical methods in conjunction with different basis sets. The effect of electron correlation on the structural properties of these molecular anions is discussed. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007
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