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Vibrational frequencies and geometry of N3 and N-3 by the coupled-cluster methodSupported in part by the U.S.-Israel Binational Science Foundation. (1990)

Kaldor, Uzi

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 38 (1990), S. 291-294

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: The coupled-cluster method with single and double excitations (CCSD) is used to investigate the equilibrium configuration and vibrational frequencies of N3 and N-3. Good agreement with all experimental spectroscopic constants is obtained. Both species are found to have D∞h minima, with Re = 1.190A for the anion (experimental 1.1884A) and 1.183A for the radical (exp. 1.18115A). Vibrational frequencies are accurate to 20-40 cm-1. The calculated electron affinity of N3 is 2.50 eV.

Additional Material: 1 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560382429

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