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).

Download

[img]
Preview
PDF - Publishers print
Download (123Kb)

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

Actions (login required)

View Item View Item

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics