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The (A)over-tilde <-(X)over-tilde(1+1)REMPI spectrum and high-level ab initio calculations of the complex between NO and N-2

Lozeille, J., Daire, S. E., Gamblin, S. D., Wright, T. G. and Lee, E. P. F. (2000) The (A)over-tilde <-(X)over-tilde(1+1)REMPI spectrum and high-level ab initio calculations of the complex between NO and N-2 The Journal of Chemical Physics, 113, (24), pp. 10952-10961. (doi:10.1063/1.1326068).

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The results of two separate studies of the complex between NO and N-2 are reported. The (1+1) REMPI spectrum of the (A) over tilde <--(X) over tilde transition of the complex between NO and N-2 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) over tilde (2)Pi state are also reported. The indications are that the NO moiety is more freely rotating in the complex than is N-2, and that a wide angular space is sampled in the zero-point energy level. The appearance of the REMPI spectrum suggests that the (A) over tilde (2)Sigma (+) state is (close to) linear, and RCCSD(T)//QCISD calculations on the (A) over tilde state, using Rydberg-function-augmented basis sets, suggest that the lowest energy linear isomer is the ON .N-2 linear orientation. It is clear, however, that the understanding of this complex, and its spectroscopy, is far from complete, and will be challenging.

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Published date: 22 December 2000
Keywords: potential-energy surface, der-waals complexes, vanderwaals molecules, co dimer, 2-photon spectroscopy, infrared-spectrum, transition, dynamics, system, thermodynamics


Local EPrints ID: 18941
ISSN: 0021-9606
PURE UUID: 4f52c940-f183-4cae-9383-d0658e5dc930

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Date deposited: 21 Dec 2005
Last modified: 17 Jul 2017 16:34

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Author: J. Lozeille
Author: S. E. Daire
Author: S. D. Gamblin
Author: T. G. Wright
Author: E. P. F. Lee

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