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Ab initio calculations of vibronic spectra for indole

✍ Scribed by Patrik R. Callis; James T. Vivian; Lee S. Slater

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
412 KB
Volume
244
Category
Article
ISSN
0009-2614

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✦ Synopsis

Detailed vibronic fluorescence spectra from the 1L b and I L a state origins of indole are computed from the geometry differences and ground state :~o:mal modes determined by GAUSSIAN 92 and a program to calculate Franck-Condon factors. The combination of using CIS/3-21G and HF/3-21G basis sets for excited and ground state geometries and MP2/6-31G* for the ground state vibrational modes captures many subtle details seen in the experimental 1L~, fluorescence.

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