Quantum-Chemical Study of the Singlet Oxygen Emission

• 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.

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Nyckelord

rovibronic bands

red atmospheric band

infrared atmospheric band

spin-orbit coupling

quadratic response

Chemistry

Kemi

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)