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Quantum-Chemical Study of the Singlet Oxygen Emission
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
2009 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 109, no 3, 500-515 p.Article in journal (Refereed) Published
Abstract [en]

Intensity distribution in rotational lines of the 0-0 band of the a(1)Delta g -> X-3 Sigma(-)(g) transition in the oxygen molecule at lambda = 1270 nm is studied by quadratic response (QR) method in a framework of multiconfiguration self-consisted field (MCSCF) theory. The distance dependence of the transition magnetic moment and the (0-0)/(0-1) bands intensity ratio are calculated. A short review of previous theory of the red and infrared atmospheric oxygen bands and of their enhancement by collisions is presented to analyze and compare the new results. Enhancement of these bands in 0, collisions with Li-2 and N-2 molecules is calculated by QR method. Diamagnetic species simulate solvent molecules of different optical polarizability. Specific influence of collisions on vibronic bands is stressed.

Place, publisher, year, edition, pages
2009. Vol. 109, no 3, 500-515 p.
Keyword [en]
rovibronic bands, red atmospheric band, infrared atmospheric band, spin-orbit coupling, quadratic response
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-32518DOI: 10.1002/qua.21783ISI: 000262012700011Scopus ID: 2-s2.0-58149236472OAI: oai:DiVA.org:kth-32518DiVA: diva2:410934
Note
QC 20110415Available from: 2011-04-15 Created: 2011-04-15 Last updated: 2017-12-11Bibliographically approved

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