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Improved method for calculating vibronic spectra of complex molecules

โœ Scribed by D. Yu. Zelentsov

Book ID
110671633
Publisher
SP MAIK Nauka/Interperiodica
Year
1997
Tongue
English
Weight
405 KB
Volume
38
Category
Article
ISSN
0022-4766

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Ab initio calculations of vibronic spect
Ab initio calculations of vibronic spectra for indole
โœ Patrik R. Callis; James T. Vivian; Lee S. Slater ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 412 KB

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