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. Journal of Chemical Physics, 113, (24), 10952-10961. (doi:10.1063/1.1326068).

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Description/Abstract

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.

Item Type: Article
Related URLs:
Keywords: potential-energy surface, der-waals complexes, vanderwaals molecules, co dimer, 2-photon spectroscopy, infrared-spectrum, transition, dynamics, system, thermodynamics
Subjects: Q Science
Q Science > QD Chemistry
Divisions: University Structure - Pre August 2011 > School of Chemistry
ePrint ID: 18941
Date Deposited: 21 Dec 2005
Last Modified: 27 Mar 2014 18:08
URI: http://eprints.soton.ac.uk/id/eprint/18941

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