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The <-- X^{\bar} (1+1) REMPI spectrum and high-level ab initio calculations of the complex between NO and N2
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posted on 2023-06-08, 10:01 authored by Jerome Lozeille, Sophia E Daire, Stuart D Gamblin, Timothy G WrightThe 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 ?2? 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 ?2S+ 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.
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Publication status
- Published
Journal
Journal of Chemical PhysicsISSN
0021-9606Publisher
American Institute of PhysicsVolume
113:24Page range
10952 -10961ISBN
0021-9606Department affiliated with
- Chemistry Publications
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- No
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- Yes
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2012-02-06Usage metrics
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