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Calculation of the fine structure and intensity of the singlet-triplet transitions in the imidogen radical
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
2005 (English)In: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, Vol. 61, no 6, 1105-1112 p.Article in journal (Refereed) Published
Abstract [en]

The singlet-triplet transition moments are calculated for the NH radical by multiconfiguration self-consistent field (MCSCF) method with a quadratic response (QR) technique. The band systems in the visible region (b(l) Sigma(+)-> X-3 Sigma(-) and a(1) Delta -> X-3 Sigma(-)) of the NH radical are analyzed in comparison with previous ab initio treatments and with the recent experimental data in attempt to solve some discrepancies. The b(1)Sigma(+)-> X-3 Sigma(-)(Omega) transition moments ratio for the two spin sublevels Omega = 1 and Omega = 0 of the ground state is well reproduced and the radiative lifetime of the b(1) Sigma(+) state (tau(b) = 58 ms) is obtained in a good agreement with the experimental value tau(b)= 53((+1 7)(-13)) 3[1 3 ms. The A(3) Pi X-3 Sigma-transition some improvement is achieved in comparison with the previous ab initio results, but the calculated radiative lifetime (tau(a) = 3.9 s) is still much lower than the recent measurement provides (tau(a)= 12.5 s). The zero field splitting and spin-rotation coupling constants are calculated for the ground state by different methods and advantage of the density functional theory is stressed.

Place, publisher, year, edition, pages
2005. Vol. 61, no 6, 1105-1112 p.
Keyword [en]
intensity, singlet-triplet transitions, imidogen radical
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-37853DOI: 10.1016/j.saa.2004.06.026ISI: 000227852200012ScopusID: 2-s2.0-14144250832OAI: diva2:435375
QC 20110818Available from: 2011-08-18 Created: 2011-08-18 Last updated: 2011-08-18Bibliographically approved

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Minaev, Boris
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Theoretical Chemistry (closed 20110512)
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