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Approximate SCF CI calculation of excited state geometries of phenol, aniline, para-fluorophenol and para-fluoroaniline

✍ Scribed by J.S. Yadav; P.C. Mishra; D.K. Rai

Publisher: Elsevier Science
Year: 1975
Tongue: English
Weight: 449 KB
Volume: 31
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(75)80075-3

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✦ Synopsis

The CNDO/s method has been uscd to study th= electr~tic SX~C~U~=, spectra. fieometry and ratntiond comhts in the fro-d and the fkt excited sin&t states of phenol, aniline. para-fluorophenol and para-fluoro;niline. The ground state geometry has also been studied using CND0/2 and INDO methods. Calculated bond length changes follows the ekctronic excitation have been compared with experimental results and ambiguities present in the loner hzve been xro!ved.