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AB INITIO STUDIES OF THE Ar-$NO^{+}$ CATIONIC COMPLEX USING HIGH LEVEL CALCULATIONS

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/13533

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Title: AB INITIO STUDIES OF THE Ar-$NO^{+}$ CATIONIC COMPLEX USING HIGH LEVEL CALCULATIONS
Creators: Bush, A. M.; Wright, Timothy G.; Spirko, V.
Issue Date: 1996
Abstract: Ab initio calculations using the cc-pVDZ and cc-pVTZ basis sets are used to calculated the geometry of the Ar-$NO^{+}$ complex using MP2, MP4(SDQ), CCSD(T) and QCISD(T) calculations. In all cases, it is $shown^{a}$ that the complex is T-shaped with an Ar-N-O bond angle of $105^{\circ}$, which corresponds to a Jacobi angle of $ca$ $65^{\circ}$, with the argon atom on the nitrogen side. Additionally, potential energy surfaces are calculated for the MP2, MP4(SDQ) and CCSD(T) methods, using the same two basis sets, and anharmonic frequencies are derived from these. The values derived therefrom are compared with those previously calculated using the MP2 $method^{b}$, and those derived from a selected CI $approach^{c}$.
URI: http://hdl.handle.net/1811/13533
Other Identifiers: 1996-RD-12
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