Comparison of all the available experimental data on the ground-state properties of benzene-N2-intermoleculalr transition energies, rotational constants, binding energy-with the calculated results reveals excellent agreement in almost all particulars. Prior work on benzene-Ar clearly demonstrated the good performance of the CCSD(T) method in computing IPS points for that species with the aug-cc-pVDZ-33211 basis. The results presented provides additional compelling evidence that ab initio calculations at this level, even with a significantly limited set of IPS grid points, are accurate enough to faciliate assignment of experimental low-temperature spectra.

Study of the benzene·N2intermolecular potential-energy surface

Koch, Henrik
2003

Abstract

Comparison of all the available experimental data on the ground-state properties of benzene-N2-intermoleculalr transition energies, rotational constants, binding energy-with the calculated results reveals excellent agreement in almost all particulars. Prior work on benzene-Ar clearly demonstrated the good performance of the CCSD(T) method in computing IPS points for that species with the aug-cc-pVDZ-33211 basis. The results presented provides additional compelling evidence that ab initio calculations at this level, even with a significantly limited set of IPS grid points, are accurate enough to faciliate assignment of experimental low-temperature spectra.
Physics and Astronomy (all); Physical and Theoretical Chemistry
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11384/69801
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