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New insights into the Jahn–Teller effect in NO_3 via the dark à 2E" state

Okumura, Mitchio and Stanton, John F. and Deev, Andrei and Sommar, Jonas (2006) New insights into the Jahn–Teller effect in NO_3 via the dark à 2E" state. Physica Scripta, 73 (1). C64-C70. ISSN 0031-8949. doi:10.1088/0031-8949/73/1/N12.

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The recent cavity ringdown (CRD) measurement of the forbidden Ã^2 E"←X~^2 A2' transition of the nitrate radical NO_3 reveals a rich, well-resolved spectrum in the near-infrared. The spectroscopic detail provides a new window onto the Jahn–Teller (JT) and pseudo-Jahn–Teller (PJT) effects in NO_3. This paper reviews the current experimental evidence for vibronic coupling in the à state and discusses the theoretical issues in the context of new preliminary EOMIP/CCSD and CCSD(T) calculations. The theoretical results to date indicate that the à 2E" state of NO_3 undergoes a relatively strong JT distortion which may require inclusion of higher order vibronic couplings. The intensity of this transition may involve multiple intensity borrowing mechanisms via PJT coupling among the X~, à and B~ states.

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Okumura, Mitchio0000-0001-6874-1137
Additional Information:Copyright © 2006 The Royal Swedish Academy of Sciences. Received 1 July 2005, accepted for publication 24 September 2005. Published 21 December 2005. Print publication: Issue 1 (January 2006). This work was supported by the US National Aeronautics and Space Administration (NASA) contract NAG5-11657 and the US National Science Foundation. We acknowledge the assistance of P Morales and K Takematsu.
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Deposited On:21 Oct 2008 23:25
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