Intersystem crossing effects

More recently and related to the title reaction and to the nonadiabatic effects, Chu et al. [55] reported an exact quantum wave-packet study of intersystem crossing effects for the O ( P2,i,o, 02) -I- H2 reaction, in which three triplets, a M", b M" and a M, and one singlet, X A, electronic states were employed. 

Maiti, B. and Schatz, G.C. (2003) Theoretical studies of intersystem crossing effects in the nonadiabatic dynamics of bimolecular reactions,. 7. Chem. Phys. - to be submitted. 

Reverse intersystem crossing effects are also considered in this work. Circular polarization of the phosphorescence of 2, -enones is affected by triplet-triplet coupling. This observation provides evidence for nondistorted states in these molecules. 

Intersystem crossing effects in chemical reactions Schinke R. 

Although the opportunity to characterize the electronically excited state is very valuable, both the excited-state lifetime constraint and intersystem crossing effects have resulted in a limited, but promising, application of this method to biomolec-ular systems [84, 103, 106, 107]. In addition to the UV-IR-UV scheme described above, various other multiple-resonance IR/UV schemes have been developed to study selectively the IR absorption of the electronically excited state. These have been summarized by Gerhards and Schwing [108], showing interesting possibilities for the future. 

Model Studies of Intersystem Crossing Effects in the O + H2 Reaction... 

Recently, Hoffmann and Schatz(7ij have developed a new level of treatment of spin-orbit effects in bimolecular reactions which enables a more sophisticated treatment of intersystem crossing d3mamics than in the past. In this treatment high quality electronic structure n thods are used to determine global surfaces for the reaction and spin-orbit matrix elements, and then trajectory surface hopping (TSH) methods are used to determine properties of the bimolecular collisions such as reactive cross sections and state distribution information. In an application of this theory to the O + H2 reaction, the spin-orbit matrix elements were determined as a function of position, and then TSH calculations were done within a diabatic representation to determine cross sections. Intersystem crossing effects were found to be small for O + H2 due to... 

This paper has provided several important results pertaining to intersystem crossing effects in coupled singlet-triplet problems similar to O + H2. First we... 

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