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|Title:||The Ã ← X˜ (1+1)REMPI spectrum and high-level ab initio calculations of the complex between NO and N₂|
Daire, Sophia E.
Gamblin, S. D.
Wright, Timothy G.
Lee, Edmond P. F.
Ab initio calculations
|Publisher:||American Institute of Physics|
|Source:||Journal of chemical physics, 22 Dec. 2000, v. 113, no. 24, p. 10952-10961.|
|Abstract:||The results of two separate studies of the complex between NO and N₂ are reported. The (1+1) REMPI spectrum of the Ã ← X˜ transition of the complex between NO and N₂ is presented of improved quality over that reported previously, and the appearance of the spectrum is discussed. The results of high-level ab initio calculations [RCCSD(T)/aug-cc-pVQZ//QCISD/6-311+G(2d)] on the X˜² II state are also reported. The indications are that the NO moiety is more freely rotating in the complex than is N₂, and that a wide angular space is sampled in the zero-point energy level. The appearance of the REMPI spectrum suggests that the Ã ² Σ⁺ state is (close to) linear, and RCCSD(T)//QCISD calculations on the Ã state, using Rydberg-function-augmented basis sets, suggest that the lowest energy linear isomer is the ON． N₂linear orientation. It is clear, however, that the understanding of this complex, and its spectroscopy, is far from complete, and will be challenging.|
|Rights:||© 2000 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in J. Lozeille et al., J. Chem. Phys. 113, 10952 (2000) and may be found at http://link.aip.org/link/?jcp/113/10952.|
|Appears in Collections:||ABCT Journal/Magazine Articles|
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