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CNDO/S evaluation of second-order vibronic coupling effects in benzene and s-triazine

✍ Scribed by G. Marconi; G. Orlandi


Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
470 KB
Volume
112
Category
Article
ISSN
0009-2614

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We investigate the disparity between the large observed ratio ( x 100: 1) of vg to vg vibrationally induced intensity in the 260 nm ( 'BZU-'AI,) absorption band of benzene and that computed from CNDOlS and INDO/S (typically 4: 1). The calculated vs intensity is relatively insensitive to small admixt