Effects of multimode Jahn-Teller coupling on the photodetachment spectrum of nitrate anion (NO3-)

Mahapatra S, Eisfeld W, Koeppel H (2007)
CHEMICAL PHYSICS LETTERS 441(1-3): 7-15.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
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Abstract / Bemerkung
The multimode static and dynamic Jahn-Teller effects in the E-2 '' and E-2' excited states of the nitrate radical (NO3) and their impact on the vibronic structure of the photodetachment spectrum of the nitrate anion are investigated theoretically. The analysis rests on the quadratic vibronic coupling approach and large-scale multi-reference configuration interaction calculations for the determination of the respective coupling parameters. The possible pseudo-Jahn-Teller interactions between the ground (2)A(2)' and excited E-2' electronic states of NO3, are also included in the vibronic coupling model. The results of the E-2 '' state are compared with the experimental recording of Neumark and co-workers, while those for the E-2' state come as a prediction. The deviations between theoretical and experimental vibronic structures of the E-2 '' photoelectron band are discussed. (C) 2007 Elsevier B.V. All rights reserved.
Erscheinungsjahr
Zeitschriftentitel
CHEMICAL PHYSICS LETTERS
Band
441
Zeitschriftennummer
1-3
Seite
7-15
ISSN
PUB-ID

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Mahapatra S, Eisfeld W, Koeppel H. Effects of multimode Jahn-Teller coupling on the photodetachment spectrum of nitrate anion (NO3-). CHEMICAL PHYSICS LETTERS. 2007;441(1-3):7-15.
Mahapatra, S., Eisfeld, W., & Koeppel, H. (2007). Effects of multimode Jahn-Teller coupling on the photodetachment spectrum of nitrate anion (NO3-). CHEMICAL PHYSICS LETTERS, 441(1-3), 7-15. doi:10.1016/j.cplett.2007.04.076
Mahapatra, S., Eisfeld, W., and Koeppel, H. (2007). Effects of multimode Jahn-Teller coupling on the photodetachment spectrum of nitrate anion (NO3-). CHEMICAL PHYSICS LETTERS 441, 7-15.
Mahapatra, S., Eisfeld, W., & Koeppel, H., 2007. Effects of multimode Jahn-Teller coupling on the photodetachment spectrum of nitrate anion (NO3-). CHEMICAL PHYSICS LETTERS, 441(1-3), p 7-15.
S. Mahapatra, W. Eisfeld, and H. Koeppel, “Effects of multimode Jahn-Teller coupling on the photodetachment spectrum of nitrate anion (NO3-)”, CHEMICAL PHYSICS LETTERS, vol. 441, 2007, pp. 7-15.
Mahapatra, S., Eisfeld, W., Koeppel, H.: Effects of multimode Jahn-Teller coupling on the photodetachment spectrum of nitrate anion (NO3-). CHEMICAL PHYSICS LETTERS. 441, 7-15 (2007).
Mahapatra, Susanta, Eisfeld, Wolfgang, and Koeppel, Horst. “Effects of multimode Jahn-Teller coupling on the photodetachment spectrum of nitrate anion (NO3-)”. CHEMICAL PHYSICS LETTERS 441.1-3 (2007): 7-15.