A simplified Bixon–Jortner–Plotnikov method for fast calculation of radiationless transfer rates in symmetric molecules
نویسندگان
چکیده
A simplified form of the Bixon–Jortner–Plotnikov (BJP) method is derived for calculation internal conversion (IC) rate in a symmetrical molecule. The sum contributions from individual transitions between vibronic states. For each transition, vibrational modes are divided into two groups, promoting (one or per electronic transition) and surrounding ones. In case non-totally symmetric transition molecule, overwhelming majority do not contribute to overall rate. Moreover, belong different symmetry representations can be separated. It proposed deal with directly, while approximating effect by Pekarian function. was tested on polyacenes it shown that calculated IC rates agreement experimental applied calculating if its point group does change after transition.
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ژورنال
عنوان ژورنال: Molecular Physics
سال: 2023
ISSN: ['1362-3028', '0026-8976']
DOI: https://doi.org/10.1080/00268976.2023.2189981