A Configuration Analysis of the Electronic States of Aniline
- 1 March 1975
- journal article
- Published by Oxford University Press (OUP) in Bulletin of the Chemical Society of Japan
- Vol. 48 (3) , 835-840
- https://doi.org/10.1246/bcsj.48.835
Abstract
The method of configuration analysis has been applied to the interpretation of the ground and the excited electronic states of aniline. The results of full analysis, including all the singly and the doubly excited configurations, is presented. The electronic wave functions analyzed were obtained by a procedure of the Pariser-ParrPople type. The first excited singlet state of aniline is assigned to the 1Lb. The second, the third, and the fourth excited singlet state are assigned to the mixed state of the 1La and 1CTSl states, the 1CTA, 1Bb, and 1Lb states, and the 1Ba and 1La states respectively. The lowest triplet state of aniline is assigned to the 3La state. The total weights of all the singly excited configurations range from 88% to 95%, except for the ground state. The inclusion of all the doubly excited configurations improves the weights up to 99.6% or more.This publication has 17 references indexed in Scilit:
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