The <-- X^{\bar} (1+1) REMPI spectrum and high-level ab initio calculations of the complex between NO and N2

Lozeille, Jerome, Daire, Sophia E, Gamblin, Stuart D and Wright, Timothy G (2000) The <-- X^{\bar} (1+1) REMPI spectrum and high-level ab initio calculations of the complex between NO and N2. Journal of Chemical Physics, 113:24. 10952 -10961. ISSN 0021-9606

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Abstract

The results of two separate studies of the complex between NO and N2 are reported. The (1+1) REMPI spectrum of the ← 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  2Π 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  2Σ+ state is (close to) linear, and RCCSD(T)//QCISD calculations on the state, using Rydberg-function-augmented basis sets, suggest that the lowest energy linear isomer is the ON⋅N2 linear orientation. It is clear, however, that the understanding of this complex, and its spectroscopy, is far from complete, and will be challenging. © 2000 American Institute of Physics.

Item Type: Article
Schools and Departments: School of Life Sciences > Chemistry
Depositing User: EPrints Services
Date Deposited: 06 Feb 2012 21:26
Last Modified: 16 Jul 2013 13:15
URI: http://sro.sussex.ac.uk/id/eprint/31271
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