The structures and vibrational spectra of the title compounds have been computed by the coupled cluster approach using a hierarchical series of basis sets. The theoretical and experimental results are in good agreement for F2NO+, whereas this is not the case for Cl2NO+. We therefore suggest an experimental reinvestigation of the salt compound containing Cl2NO+.
C. Puzzarini, V. Barone (2008). A critical analysis of the structure and vibrational frequencies of F2NO+ and Cl2NO+ from accurate quantum chemical computations. CHEMICAL PHYSICS LETTERS, 462, 49-52 [10.1016/j.cplett.2008.07.065].
A critical analysis of the structure and vibrational frequencies of F2NO+ and Cl2NO+ from accurate quantum chemical computations
PUZZARINI, CRISTINA;
2008
Abstract
The structures and vibrational spectra of the title compounds have been computed by the coupled cluster approach using a hierarchical series of basis sets. The theoretical and experimental results are in good agreement for F2NO+, whereas this is not the case for Cl2NO+. We therefore suggest an experimental reinvestigation of the salt compound containing Cl2NO+.File in questo prodotto:
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